Search summary:
Session ID: fb58a844bbce84d0f57399f3ec1acfbe
Search Type: drug
Started at: 2009-12-10 04:31:36
Finished at: 2009-12-10 04:32:25
| Field | Result | Source |
|---|---|---|
| Name | ||
| Not Available | Not Applicable | |
| Drugbank ID | ||
| Not Available | Not Applicable | |
| Description | ||
| Not Available | Not Applicable | |
| Chemical Kingdom | ||
| Organic | BioSpider | |
| Chemical Class | ||
| Not Available | Not Applicable | |
| Chemical Species | ||
| aromatic compound | Checkmol | |
| sulfone | Checkmol | |
| Synonym | ||
| (phenyl(phenylsulfonyl)methyl)benzene (ACD/Name 4.0) | NCI | |
| benzhydryl phenyl sulfone (ACD/Name 4.0) | NCI | |
| Brand Mixture | ||
| Not Available | Not Applicable | |
| CAS | ||
| 5433-76-1 | PubChem | |
| InChI Identifier | ||
InChI=1/C19H16O2S/c20-22(21,18-14-8-3-9-15-18)19(16-10-4-1-5-11-1 6)17-12-6-2-7-13-17/h1-15,19H |
World Wide Molecular Matrix | |
| IUPAC | ||
| [benzenesulfonyl(phenyl)methyl]benzene | PubChem | |
| Chemical Formula | ||
| C19H16O2S | PubChem | |
| Chemical Structure | ||
 |
PubChem | |
| Average Molecular Weight (g/mol) | ||
| 308.394140 | BioSpider | |
| Monoisotopic Molecular Weight (g/mol) | ||
| 308.087100 | BioSpider | |
| SMILES (Isomeric) | ||
C1=CC=C(C=C1)C(C2=CC=CC=C2)S(=O)(=O)C3=CC=CC=C3 |
PubChem | |
| SMILES (Canonical) | ||
c1ccc(cc1)CC(Cc2ccccc2)S(=O)(=O)c3ccccc3 |
External | |
| Kegg Drug | ||
| Not Available | Not Applicable | |
| Kegg Compound | ||
| Not Available | Not Applicable | |
| Pubchem Compound ID | ||
| 225270 | PubChem | |
| Pubchem Substance ID | ||
| 1116970 | Pubchem | |
| 30428352 | Pubchem | |
| 3358935 | Pubchem | |
| 49762580 | Pubchem | |
| 53300632 | Pubchem | |
| 5457462 | Pubchem | |
| 78643 | Pubchem | |
| 9379192 | Pubchem | |
| OMIM ID | ||
| Not Available | Not Applicable | |
| ChEBI | ||
| Not Available | Not Applicable | |
| BioCyc | ||
| Not Available | Not Applicable | |
| PharmGKB | ||
| Not Available | Not Applicable | |
| HET ID | ||
| Not Available | Not Applicable | |
| DPD ID | ||
| Not Available | Not Applicable | |
| Rxlist Link | ||
| Not Available | Not Applicable | |
| Wikipedia | ||
| Not Available | Not Applicable | |
| Pdr Health Link | ||
| Not Available | Not Applicable | |
| Melting Point | ||
| Not Available | Not Applicable | |
| State | ||
| Not Available | Not Applicable | |
| MSDS Link | ||
| Not Available | Not Applicable | |
| FDA Label | ||
| Not Available | Not Applicable | |
| Experimental Water Solubility | ||
| Not Available | Not Applicable | |
| Predicted Water Solubility | ||
| 0.00139 mg/mL [Predicted by ALOGPS] | Alogps | |
| Experimental LogP | ||
| Not Available | Not Applicable | |
| Predicted LogP | ||
| 3.80 [Predicted by ALOGPS] | Alogps | |
| pKa | ||
| Not Available | Not Applicable | |
| SDF File | ||
| 1260444719.sdf | Pubchem | |
| Mol File | ||
| 1260444706.mol | Molconvert | |
| Pdb File | ||
| 1260444725.pdb | Molconvert | |
| Mass Spec File | ||
| Not Available | Not Applicable | |
| Associated Disorder | ||
| Not Available | Not Applicable | |
| Pathway | ||
| Not Available | Not Applicable | |
| Category | ||
| Not Available | Not Applicable | |
| ATC Code | ||
| Not Available | Not Applicable | |
| AHFS Code | ||
| Not Available | Not Applicable | |
| Schedule | ||
| Not Available | Not Applicable | |
| Indication | ||
| Not Available | Not Applicable | |
| Pharmacology | ||
| Not Available | Not Applicable | |
| Mechanism Of Action | ||
| Not Available | Not Applicable | |
| Absorption | ||
| Not Available | Not Applicable | |
| Protein Binding | ||
| Not Available | Not Applicable | |
| Half Life | ||
| Not Available | Not Applicable | |
| Biotransformation | ||
| Not Available | Not Applicable | |
| Toxicity | ||
| Not Available | Not Applicable | |
| Dosage | ||
| Not Available | Not Applicable | |
| Patient Information | ||
| Not Available | Not Applicable | |
| Interactions | ||
| Not Available | Not Applicable | |
| Contraindications | ||
| Not Available | Not Applicable | |
| Targets | ||
| Not Available | Not Applicable |
Search summary:
Session ID: 791756a215b30288584a6827eaa866a2
Search Type: drug
Started at: 2009-12-10 04:32:25
Finished at: 2009-12-10 04:32:55
| Field | Result | Source |
|---|---|---|
| Name | ||
| Not Available | Not Applicable | |
| Drugbank ID | ||
| Not Available | Not Applicable | |
| Description | ||
| Not Available | Not Applicable | |
| Chemical Kingdom | ||
| Organic | BioSpider | |
| Chemical Class | ||
| Not Available | Not Applicable | |
| Chemical Species | ||
| anion | Checkmol | |
| aromatic compound | Checkmol | |
| carboxylic acid salt | Checkmol | |
| heterocyclic compound | Checkmol | |
| Synonym | ||
| Not Available | Not Applicable | |
| Brand Mixture | ||
| Not Available | Not Applicable | |
| CAS | ||
| Not Available | Not Applicable | |
| InChI Identifier | ||
InChI=1/C14H15NO2S/c1-9-5-4-6-10-11(9)12(14(16)17)13(18-10)15-7-2 -3-8-15/h2-3,7-9H,4-6H2,1H3,(H,16,17)/p-1/t9-/m1/s1 |
World Wide Molecular Matrix | |
| IUPAC | ||
| (4R)-4-methyl-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate | PubChem | |
| Chemical Formula | ||
| C14H14NO2S- | PubChem | |
| Chemical Structure | ||
 |
PubChem | |
| Average Molecular Weight (g/mol) | ||
| 260.331460 | PubChem | |
| Monoisotopic Molecular Weight (g/mol) | ||
| Not Available | Not Applicable | |
| SMILES (Isomeric) | ||
C[C@@H]1CCCC2=C1C(=C(S2)N3C=CC=C3)C(=O)[O-] |
PubChem | |
| SMILES (Canonical) | ||
Cc1c(c(c(s1)n2cccc2)C(=O)[O-])c3ccccc3 |
External | |
| Kegg Drug | ||
| Not Available | Not Applicable | |
| Kegg Compound | ||
| Not Available | Not Applicable | |
| Pubchem Compound ID | ||
| 42579954 | PubChem | |
| Pubchem Substance ID | ||
| 74347955 | Pubchem | |
| OMIM ID | ||
| Not Available | Not Applicable | |
| ChEBI | ||
| Not Available | Not Applicable | |
| BioCyc | ||
| Not Available | Not Applicable | |
| PharmGKB | ||
| Not Available | Not Applicable | |
| HET ID | ||
| Not Available | Not Applicable | |
| DPD ID | ||
| Not Available | Not Applicable | |
| Rxlist Link | ||
| Not Available | Not Applicable | |
| Wikipedia | ||
| Not Available | Not Applicable | |
| Pdr Health Link | ||
| Not Available | Not Applicable | |
| Melting Point | ||
| Not Available | Not Applicable | |
| State | ||
| Not Available | Not Applicable | |
| MSDS Link | ||
| Not Available | Not Applicable | |
| FDA Label | ||
| Not Available | Not Applicable | |
| Experimental Water Solubility | ||
| Not Available | Not Applicable | |
| Predicted Water Solubility | ||
| 0.241 mg/mL [Predicted by ALOGPS] | Alogps | |
| Experimental LogP | ||
| Not Available | Not Applicable | |
| Predicted LogP | ||
| 3.86 [Predicted by ALOGPS] | Alogps | |
| pKa | ||
| Not Available | Not Applicable | |
| SDF File | ||
| 1260444764.sdf | Pubchem | |
| Mol File | ||
| 1260444758.mol | Molconvert | |
| Pdb File | ||
| 1260444766.pdb | Molconvert | |
| Mass Spec File | ||
| Not Available | Not Applicable | |
| Associated Disorder | ||
| Not Available | Not Applicable | |
| Pathway | ||
| Not Available | Not Applicable | |
| Category | ||
| Not Available | Not Applicable | |
| ATC Code | ||
| Not Available | Not Applicable | |
| AHFS Code | ||
| Not Available | Not Applicable | |
| Schedule | ||
| Not Available | Not Applicable | |
| Indication | ||
| Not Available | Not Applicable | |
| Pharmacology | ||
| Not Available | Not Applicable | |
| Mechanism Of Action | ||
| Not Available | Not Applicable | |
| Absorption | ||
| Not Available | Not Applicable | |
| Protein Binding | ||
| Not Available | Not Applicable | |
| Half Life | ||
| Not Available | Not Applicable | |
| Biotransformation | ||
| Not Available | Not Applicable | |
| Toxicity | ||
| Not Available | Not Applicable | |
| Dosage | ||
| Not Available | Not Applicable | |
| Patient Information | ||
| Not Available | Not Applicable | |
| Interactions | ||
| Not Available | Not Applicable | |
| Contraindications | ||
| Not Available | Not Applicable | |
| Targets | ||
| Not Available | Not Applicable |
Search summary:
Session ID: 8a72b4d6f28c2f83fc1db69dba46f835
Search Type: drug
Started at: 2009-12-10 04:32:55
Finished at: 2009-12-10 04:33:32
| Field | Result | Source |
|---|---|---|
| Name | ||
| Not Available | Not Applicable | |
| Drugbank ID | ||
| Not Available | Not Applicable | |
| Description | ||
| Not Available | Not Applicable | |
| Chemical Kingdom | ||
| Organic | BioSpider | |
| Chemical Class | ||
| Not Available | Not Applicable | |
| Chemical Species | ||
| aromatic compound | Checkmol | |
| aryl bromide | Checkmol | |
| heterocyclic compound | Checkmol | |
| hydrazine derivative | Checkmol | |
| ketone | Checkmol | |
| sulfone | Checkmol | |
| Synonym | ||
| Not Available | Not Applicable | |
| Brand Mixture | ||
| Not Available | Not Applicable | |
| CAS | ||
| Not Available | Not Applicable | |
| InChI Identifier | ||
InChI=1/C18H13BrN2O3S2/c19-13-8-10-14(11-9-13)20-21-18(17(22)16-7 -4-12-25-16)26(23,24)15-5-2-1-3-6-15/h1-12,20H |
World Wide Molecular Matrix | |
| IUPAC | ||
| 2-(benzenesulfonyl)-2-[(4-bromophenyl)hydrazinylidene]-1-thiophen-2-ylethanone | PubChem | |
| Chemical Formula | ||
| C18H13BrN2O3S2 | PubChem | |
| Chemical Structure | ||
 |
PubChem | |
| Average Molecular Weight (g/mol) | ||
| 449.341420 | BioSpider | |
| Monoisotopic Molecular Weight (g/mol) | ||
| 447.955100 | BioSpider | |
| SMILES (Isomeric) | ||
C1=CC=C(C=C1)S(=O)(=O)C(=NNC2=CC=C(C=C2)Br)C(=O)C3=CC=CS3 |
PubChem | |
| SMILES (Canonical) | ||
c1ccc(cc1)S(=O)(=O)/C(=N\Nc2ccc(cc2)Br)/C(=O)c3cccs3 |
External | |
| Kegg Drug | ||
| Not Available | Not Applicable | |
| Kegg Compound | ||
| Not Available | Not Applicable | |
| Pubchem Compound ID | ||
| 2753854 | PubChem | |
| Pubchem Substance ID | ||
| 39169160 | Pubchem | |
| 51716380 | Pubchem | |
| 5876908 | Pubchem | |
| OMIM ID | ||
| Not Available | Not Applicable | |
| ChEBI | ||
| Not Available | Not Applicable | |
| BioCyc | ||
| Not Available | Not Applicable | |
| PharmGKB | ||
| Not Available | Not Applicable | |
| HET ID | ||
| Not Available | Not Applicable | |
| DPD ID | ||
| Not Available | Not Applicable | |
| Rxlist Link | ||
| Not Available | Not Applicable | |
| Wikipedia | ||
| Not Available | Not Applicable | |
| Pdr Health Link | ||
| Not Available | Not Applicable | |
| Melting Point | ||
| Not Available | Not Applicable | |
| State | ||
| Not Available | Not Applicable | |
| MSDS Link | ||
| Not Available | Not Applicable | |
| FDA Label | ||
| Not Available | Not Applicable | |
| Experimental Water Solubility | ||
| Not Available | Not Applicable | |
| Predicted Water Solubility | ||
| 0.00228 mg/mL [Predicted by ALOGPS] | Alogps | |
| Experimental LogP | ||
| Not Available | Not Applicable | |
| Predicted LogP | ||
| 4.22 [Predicted by ALOGPS] | Alogps | |
| pKa | ||
| Not Available | Not Applicable | |
| SDF File | ||
| 1260444801.sdf | Pubchem | |
| Mol File | ||
| 1260444794.mol | Molconvert | |
| Pdb File | ||
| 1260444802.pdb | Molconvert | |
| Mass Spec File | ||
| Not Available | Not Applicable | |
| Associated Disorder | ||
| Not Available | Not Applicable | |
| Pathway | ||
| Not Available | Not Applicable | |
| Category | ||
| Not Available | Not Applicable | |
| ATC Code | ||
| Not Available | Not Applicable | |
| AHFS Code | ||
| Not Available | Not Applicable | |
| Schedule | ||
| Not Available | Not Applicable | |
| Indication | ||
| Not Available | Not Applicable | |
| Pharmacology | ||
| Not Available | Not Applicable | |
| Mechanism Of Action | ||
| Not Available | Not Applicable | |
| Absorption | ||
| Not Available | Not Applicable | |
| Protein Binding | ||
| Not Available | Not Applicable | |
| Half Life | ||
| Not Available | Not Applicable | |
| Biotransformation | ||
| Not Available | Not Applicable | |
| Toxicity | ||
| Not Available | Not Applicable | |
| Dosage | ||
| Not Available | Not Applicable | |
| Patient Information | ||
| Not Available | Not Applicable | |
| Interactions | ||
| Not Available | Not Applicable | |
| Contraindications | ||
| Not Available | Not Applicable | |
| Targets | ||
| Not Available | Not Applicable |
Search summary:
Session ID: f14548693dd21d76af330d23535f6405
Search Type: drug
Started at: 2009-12-10 04:33:33
Finished at: 2009-12-10 04:34:07
| Field | Result | Source |
|---|---|---|
| Name | ||
| Not Available | Not Applicable | |
| Drugbank ID | ||
| Not Available | Not Applicable | |
| Description | ||
| Not Available | Not Applicable | |
| Chemical Kingdom | ||
| Organic | BioSpider | |
| Chemical Class | ||
| Not Available | Not Applicable | |
| Chemical Species | ||
| aromatic compound | Checkmol | |
| carboxylic acid | Checkmol | |
| secondary carboxylic acid amide | Checkmol | |
| Synonym | ||
| 2-(4-Phenyl-butylcarbamoyl)-cyclohexanecarboxylic acid | Pubchem | |
| 2-[(4-phenylbutyl)carbamoyl]cyclohexanecarboxylic acid | Pubchem | |
| Brand Mixture | ||
| Not Available | Not Applicable | |
| CAS | ||
| Not Available | Not Applicable | |
| InChI Identifier | ||
InChI=1/C18H25NO3/c20-17(15-11-4-5-12-16(15)18(21)22)19-13-7-6-10 -14-8-2-1-3-9-14/h1-3,8-9,15-16H,4-7,10-13H2,(H,19,20)(H,21,22) |
World Wide Molecular Matrix | |
| IUPAC | ||
| 2-(4-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid | PubChem | |
| Chemical Formula | ||
| C18H25NO3 | PubChem | |
| Chemical Structure | ||
 |
PubChem | |
| Average Molecular Weight (g/mol) | ||
| 303.396000 | BioSpider | |
| Monoisotopic Molecular Weight (g/mol) | ||
| 303.183440 | BioSpider | |
| SMILES (Isomeric) | ||
C1CCC(C(C1)C(=O)NCCCCC2=CC=CC=C2)C(=O)O |
PubChem | |
| SMILES (Canonical) | ||
C[C@H](CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-])c2ccccc2 |
External | |
| Kegg Drug | ||
| Not Available | Not Applicable | |
| Kegg Compound | ||
| Not Available | Not Applicable | |
| Pubchem Compound ID | ||
| 650565 | PubChem | |
| Pubchem Substance ID | ||
| 32441654 | Pubchem | |
| 3952360 | Pubchem | |
| 57676503 | Pubchem | |
| 5935076 | Pubchem | |
| 78648959 | Pubchem | |
| 83175494 | Pubchem | |
| 848136 | Pubchem | |
| 8712885 | Pubchem | |
| OMIM ID | ||
| Not Available | Not Applicable | |
| ChEBI | ||
| Not Available | Not Applicable | |
| BioCyc | ||
| Not Available | Not Applicable | |
| PharmGKB | ||
| Not Available | Not Applicable | |
| HET ID | ||
| Not Available | Not Applicable | |
| DPD ID | ||
| Not Available | Not Applicable | |
| Rxlist Link | ||
| Not Available | Not Applicable | |
| Wikipedia | ||
| Not Available | Not Applicable | |
| Pdr Health Link | ||
| Not Available | Not Applicable | |
| Melting Point | ||
| Not Available | Not Applicable | |
| State | ||
| Not Available | Not Applicable | |
| MSDS Link | ||
| Not Available | Not Applicable | |
| FDA Label | ||
| Not Available | Not Applicable | |
| Experimental Water Solubility | ||
| Not Available | Not Applicable | |
| Predicted Water Solubility | ||
| 0.0286 mg/mL [Predicted by ALOGPS] | Alogps | |
| Experimental LogP | ||
| Not Available | Not Applicable | |
| Predicted LogP | ||
| 3.02 [Predicted by ALOGPS] | Alogps | |
| pKa | ||
| Not Available | Not Applicable | |
| SDF File | ||
| 1260444833.sdf | Pubchem | |
| Mol File | ||
| 1260444826.mol | Molconvert | |
| Pdb File | ||
| 1260444835.pdb | Molconvert | |
| Mass Spec File | ||
| Not Available | Not Applicable | |
| Associated Disorder | ||
| Not Available | Not Applicable | |
| Pathway | ||
| Not Available | Not Applicable | |
| Category | ||
| Not Available | Not Applicable | |
| ATC Code | ||
| Not Available | Not Applicable | |
| AHFS Code | ||
| Not Available | Not Applicable | |
| Schedule | ||
| Not Available | Not Applicable | |
| Indication | ||
| Not Available | Not Applicable | |
| Pharmacology | ||
| Not Available | Not Applicable | |
| Mechanism Of Action | ||
| Not Available | Not Applicable | |
| Absorption | ||
| Not Available | Not Applicable | |
| Protein Binding | ||
| Not Available | Not Applicable | |
| Half Life | ||
| Not Available | Not Applicable | |
| Biotransformation | ||
| Not Available | Not Applicable | |
| Toxicity | ||
| Not Available | Not Applicable | |
| Dosage | ||
| Not Available | Not Applicable | |
| Patient Information | ||
| Not Available | Not Applicable | |
| Interactions | ||
| Not Available | Not Applicable | |
| Contraindications | ||
| Not Available | Not Applicable | |
| Targets | ||
| Not Available | Not Applicable |
Search summary:
Session ID: e4c0db6006043a626d500ab26ae61646
Search Type: drug
Started at: 2009-12-10 04:34:07
Finished at: 2009-12-10 04:34:44
| Field | Result | Source |
|---|---|---|
| Name | ||
| Not Available | Not Applicable | |
| Drugbank ID | ||
| Not Available | Not Applicable | |
| Description | ||
| Not Available | Not Applicable | |
| Chemical Kingdom | ||
| Organic | BioSpider | |
| Chemical Class | ||
| Not Available | Not Applicable | |
| Chemical Species | ||
| acetal | Checkmol | |
| aromatic compound | Checkmol | |
| heterocyclic compound | Checkmol | |
| hydroxylamine | Checkmol | |
| Synonym | ||
| Not Available | Not Applicable | |
| Brand Mixture | ||
| Not Available | Not Applicable | |
| CAS | ||
| Not Available | Not Applicable | |
| InChI Identifier | ||
InChI=1/C17H21NO3S/c1-17(2)20-12-14(21-17)16(15-9-6-10-22-15)18(1 9)11-13-7-4-3-5-8-13/h3-10,14,16,19H,11-12H2,1-2H3/t14-,16-/m1/s1 |
World Wide Molecular Matrix | |
| IUPAC | ||
| N-benzyl-N-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-thiophen-2-ylmethyl]hydroxylamine | PubChem | |
| Chemical Formula | ||
| C17H21NO3S | PubChem | |
| Chemical Structure | ||
 |
PubChem | |
| Average Molecular Weight (g/mol) | ||
| 319.418540 | BioSpider | |
| Monoisotopic Molecular Weight (g/mol) | ||
| 319.124210 | BioSpider | |
| SMILES (Isomeric) | ||
CC1(OC[C@@H](O1)[C@H](C2=CC=CS2)N(CC3=CC=CC=C3)O)C |
PubChem | |
| SMILES (Canonical) | ||
CC1(OC[C@@H](O1)[C@H](c2cccs2)N(Cc3ccccc3)O)C |
External | |
| Kegg Drug | ||
| Not Available | Not Applicable | |
| Kegg Compound | ||
| Not Available | Not Applicable | |
| Pubchem Compound ID | ||
| 2752439 | PubChem | |
| Pubchem Substance ID | ||
| 12153425 | Pubchem | |
| 3177740 | Pubchem | |
| 39167867 | Pubchem | |
| 78304487 | Pubchem | |
| OMIM ID | ||
| Not Available | Not Applicable | |
| ChEBI | ||
| Not Available | Not Applicable | |
| BioCyc | ||
| Not Available | Not Applicable | |
| PharmGKB | ||
| Not Available | Not Applicable | |
| HET ID | ||
| Not Available | Not Applicable | |
| DPD ID | ||
| Not Available | Not Applicable | |
| Rxlist Link | ||
| Not Available | Not Applicable | |
| Wikipedia | ||
| Not Available | Not Applicable | |
| Pdr Health Link | ||
| Not Available | Not Applicable | |
| Melting Point | ||
| Not Available | Not Applicable | |
| State | ||
| Not Available | Not Applicable | |
| MSDS Link | ||
| Not Available | Not Applicable | |
| FDA Label | ||
| Not Available | Not Applicable | |
| Experimental Water Solubility | ||
| Not Available | Not Applicable | |
| Predicted Water Solubility | ||
| 0.0924 mg/mL [Predicted by ALOGPS] | Alogps | |
| Experimental LogP | ||
| Not Available | Not Applicable | |
| Predicted LogP | ||
| 2.71 [Predicted by ALOGPS] | Alogps | |
| pKa | ||
| Not Available | Not Applicable | |
| SDF File | ||
| 1260444873.sdf | Pubchem | |
| Mol File | ||
| 1260444867.mol | Molconvert | |
| Pdb File | ||
| 1260444875.pdb | Molconvert | |
| Mass Spec File | ||
| Not Available | Not Applicable | |
| Associated Disorder | ||
| Not Available | Not Applicable | |
| Pathway | ||
| Not Available | Not Applicable | |
| Category | ||
| Not Available | Not Applicable | |
| ATC Code | ||
| Not Available | Not Applicable | |
| AHFS Code | ||
| Not Available | Not Applicable | |
| Schedule | ||
| Not Available | Not Applicable | |
| Indication | ||
| Not Available | Not Applicable | |
| Pharmacology | ||
| Not Available | Not Applicable | |
| Mechanism Of Action | ||
| Not Available | Not Applicable | |
| Absorption | ||
| Not Available | Not Applicable | |
| Protein Binding | ||
| Not Available | Not Applicable | |
| Half Life | ||
| Not Available | Not Applicable | |
| Biotransformation | ||
| Not Available | Not Applicable | |
| Toxicity | ||
| Not Available | Not Applicable | |
| Dosage | ||
| Not Available | Not Applicable | |
| Patient Information | ||
| Not Available | Not Applicable | |
| Interactions | ||
| Not Available | Not Applicable | |
| Contraindications | ||
| Not Available | Not Applicable | |
| Targets | ||
| Not Available | Not Applicable |
Search summary:
Session ID: 85f73bd60b693e459860e799689783a8
Search Type: drug
Started at: 2009-12-10 04:34:44
Finished at: 2009-12-10 04:35:14
| Field | Result | Source |
|---|---|---|
| Name | ||
| Not Available | Not Applicable | |
| Drugbank ID | ||
| Not Available | Not Applicable | |
| Description | ||
| Not Available | Not Applicable | |
| Chemical Kingdom | ||
| Organic | BioSpider | |
| Chemical Class | ||
| Not Available | Not Applicable | |
| Chemical Species | ||
| aromatic compound | Checkmol | |
| ketone | Checkmol | |
| sulfonamide | Checkmol | |
| Synonym | ||
| Not Available | Not Applicable | |
| Brand Mixture | ||
| Not Available | Not Applicable | |
| CAS | ||
| Not Available | Not Applicable | |
| InChI Identifier | ||
InChI=1/C22H17NO4S/c1-13-7-10-15(11-8-13)28(26,27)23-18-12-9-14(2 )19-20(18)22(25)17-6-4-3-5-16(17)21(19)24/h3-12,23H,1-2H3 |
World Wide Molecular Matrix | |
| IUPAC | ||
| 4-methyl-N-(4-methyl-9,10-dioxoanthracen-1-yl)benzenesulfonamide | PubChem | |
| Chemical Formula | ||
| C22H17NO4S | PubChem | |
| Chemical Structure | ||
 |
PubChem | |
| Average Molecular Weight (g/mol) | ||
| 391.439680 | BioSpider | |
| Monoisotopic Molecular Weight (g/mol) | ||
| 391.087830 | BioSpider | |
| SMILES (Isomeric) | ||
CC1=CC=C(C=C1)S(=O)(=O)NC2=C3C(=C(C=C2)C)C(=O)C4=CC=CC=C4C3=O |
PubChem | |
| SMILES (Canonical) | ||
Cc1ccc(cc1)S(=O)(=O)Nc2ccc(c3c2C(=O)c4ccccc4C3=O)C |
External | |
| Kegg Drug | ||
| Not Available | Not Applicable | |
| Kegg Compound | ||
| Not Available | Not Applicable | |
| Pubchem Compound ID | ||
| 2749901 | PubChem | |
| Pubchem Substance ID | ||
| 12151336 | Pubchem | |
| 3174859 | Pubchem | |
| 39165550 | Pubchem | |
| 53083926 | Pubchem | |
| 5844339 | Pubchem | |
| 8807085 | Pubchem | |
| OMIM ID | ||
| Not Available | Not Applicable | |
| ChEBI | ||
| Not Available | Not Applicable | |
| BioCyc | ||
| Not Available | Not Applicable | |
| PharmGKB | ||
| Not Available | Not Applicable | |
| HET ID | ||
| Not Available | Not Applicable | |
| DPD ID | ||
| Not Available | Not Applicable | |
| Rxlist Link | ||
| Not Available | Not Applicable | |
| Wikipedia | ||
| Not Available | Not Applicable | |
| Pdr Health Link | ||
| Not Available | Not Applicable | |
| Melting Point | ||
| Not Available | Not Applicable | |
| State | ||
| Not Available | Not Applicable | |
| MSDS Link | ||
| Not Available | Not Applicable | |
| FDA Label | ||
| Not Available | Not Applicable | |
| Experimental Water Solubility | ||
| Not Available | Not Applicable | |
| Predicted Water Solubility | ||
| 0.000542 mg/mL [Predicted by ALOGPS] | Alogps | |
| Experimental LogP | ||
| Not Available | Not Applicable | |
| Predicted LogP | ||
| 4.27 [Predicted by ALOGPS] | Alogps | |
| pKa | ||
| Not Available | Not Applicable | |
| SDF File | ||
| 1260444903.sdf | Pubchem | |
| Mol File | ||
| 1260444897.mol | Molconvert | |
| Pdb File | ||
| 1260444905.pdb | Molconvert | |
| Mass Spec File | ||
| Not Available | Not Applicable | |
| Associated Disorder | ||
| Not Available | Not Applicable | |
| Pathway | ||
| Not Available | Not Applicable | |
| Category | ||
| Not Available | Not Applicable | |
| ATC Code | ||
| Not Available | Not Applicable | |
| AHFS Code | ||
| Not Available | Not Applicable | |
| Schedule | ||
| Not Available | Not Applicable | |
| Indication | ||
| Not Available | Not Applicable | |
| Pharmacology | ||
| Not Available | Not Applicable | |
| Mechanism Of Action | ||
| Not Available | Not Applicable | |
| Absorption | ||
| Not Available | Not Applicable | |
| Protein Binding | ||
| Not Available | Not Applicable | |
| Half Life | ||
| Not Available | Not Applicable | |
| Biotransformation | ||
| Not Available | Not Applicable | |
| Toxicity | ||
| Not Available | Not Applicable | |
| Dosage | ||
| Not Available | Not Applicable | |
| Patient Information | ||
| Not Available | Not Applicable | |
| Interactions | ||
| Not Available | Not Applicable | |
| Contraindications | ||
| Not Available | Not Applicable | |
| Targets | ||
| Not Available | Not Applicable |
Search summary:
Session ID: 85f089680030c5908d838aba4d14c210
Search Type: drug
Started at: 2009-12-10 04:35:14
Finished at: 2009-12-10 04:35:48
| Field | Result | Source |
|---|---|---|
| Name | ||
| Not Available | Not Applicable | |
| Drugbank ID | ||
| Not Available | Not Applicable | |
| Description | ||
| Not Available | Not Applicable | |
| Chemical Kingdom | ||
| Organic | BioSpider | |
| Chemical Class | ||
| Not Available | Not Applicable | |
| Chemical Species | ||
| aromatic compound | Checkmol | |
| aryl chloride | Checkmol | |
| heterocyclic compound | Checkmol | |
| ketone | Checkmol | |
| sulfone | Checkmol | |
| Synonym | ||
| Not Available | Not Applicable | |
| Brand Mixture | ||
| Not Available | Not Applicable | |
| CAS | ||
| Not Available | Not Applicable | |
| InChI Identifier | ||
InChI=1/C20H12ClNO4S2/c21-14-10-8-13(9-11-14)19-20(28(24,25)15-5- 2-1-3-6-15)17(22-26-19)18(23)16-7-4-12-27-16/h1-12H |
World Wide Molecular Matrix | |
| IUPAC | ||
| [4-(benzenesulfonyl)-5-(4-chlorophenyl)-1,2-oxazol-3-yl]-thiophen-2-ylmethanone | PubChem | |
| Chemical Formula | ||
| C20H12ClNO4S2 | PubChem | |
| Chemical Structure | ||
 |
PubChem | |
| Average Molecular Weight (g/mol) | ||
| 429.896580 | BioSpider | |
| Monoisotopic Molecular Weight (g/mol) | ||
| 428.989630 | BioSpider | |
| SMILES (Isomeric) | ||
C1=CC=C(C=C1)S(=O)(=O)C2=C(ON=C2C(=O)C3=CC=CS3)C4=CC=C(C=C4)Cl |
PubChem | |
| SMILES (Canonical) | ||
c1ccc(cc1)S(=O)(=O)c2c(onc2C(=O)c3cccs3)c4ccc(cc4)Cl |
External | |
| Kegg Drug | ||
| Not Available | Not Applicable | |
| Kegg Compound | ||
| Not Available | Not Applicable | |
| Pubchem Compound ID | ||
| 2753613 | PubChem | |
| Pubchem Substance ID | ||
| 12154438 | Pubchem | |
| 3179229 | Pubchem | |
| 39168962 | Pubchem | |
| 51838987 | Pubchem | |
| 5801583 | Pubchem | |
| 83575820 | Pubchem | |
| 8809285 | Pubchem | |
| OMIM ID | ||
| Not Available | Not Applicable | |
| ChEBI | ||
| Not Available | Not Applicable | |
| BioCyc | ||
| Not Available | Not Applicable | |
| PharmGKB | ||
| Not Available | Not Applicable | |
| HET ID | ||
| Not Available | Not Applicable | |
| DPD ID | ||
| Not Available | Not Applicable | |
| Rxlist Link | ||
| Not Available | Not Applicable | |
| Wikipedia | ||
| Not Available | Not Applicable | |
| Pdr Health Link | ||
| Not Available | Not Applicable | |
| Melting Point | ||
| Not Available | Not Applicable | |
| State | ||
| Not Available | Not Applicable | |
| MSDS Link | ||
| Not Available | Not Applicable | |
| FDA Label | ||
| Not Available | Not Applicable | |
| Experimental Water Solubility | ||
| Not Available | Not Applicable | |
| Predicted Water Solubility | ||
| 0.00847 mg/mL [Predicted by ALOGPS] | Alogps | |
| Experimental LogP | ||
| Not Available | Not Applicable | |
| Predicted LogP | ||
| 4.37 [Predicted by ALOGPS] | Alogps | |
| pKa | ||
| Not Available | Not Applicable | |
| SDF File | ||
| 1260444937.sdf | Pubchem | |
| Mol File | ||
| 1260444931.mol | Molconvert | |
| Pdb File | ||
| 1260444939.pdb | Molconvert | |
| Mass Spec File | ||
| Not Available | Not Applicable | |
| Associated Disorder | ||
| Not Available | Not Applicable | |
| Pathway | ||
| Not Available | Not Applicable | |
| Category | ||
| Not Available | Not Applicable | |
| ATC Code | ||
| Not Available | Not Applicable | |
| AHFS Code | ||
| Not Available | Not Applicable | |
| Schedule | ||
| Not Available | Not Applicable | |
| Indication | ||
| Not Available | Not Applicable | |
| Pharmacology | ||
| Not Available | Not Applicable | |
| Mechanism Of Action | ||
| Not Available | Not Applicable | |
| Absorption | ||
| Not Available | Not Applicable | |
| Protein Binding | ||
| Not Available | Not Applicable | |
| Half Life | ||
| Not Available | Not Applicable | |
| Biotransformation | ||
| Not Available | Not Applicable | |
| Toxicity | ||
| Not Available | Not Applicable | |
| Dosage | ||
| Not Available | Not Applicable | |
| Patient Information | ||
| Not Available | Not Applicable | |
| Interactions | ||
| Not Available | Not Applicable | |
| Contraindications | ||
| Not Available | Not Applicable | |
| Targets | ||
| Not Available | Not Applicable |
Search summary:
Session ID: 12358c7b7bd35397ddf6adae1ee57259
Search Type: drug
Started at: 2009-12-10 04:35:48
Finished at: 2009-12-10 04:36:18
| Field | Result | Source |
|---|---|---|
| Name | ||
| Not Available | Not Applicable | |
| Drugbank ID | ||
| Not Available | Not Applicable | |
| Description | ||
| Not Available | Not Applicable | |
| Chemical Kingdom | ||
| Organic | BioSpider | |
| Chemical Class | ||
| Not Available | Not Applicable | |
| Chemical Species | ||
| aromatic compound | Checkmol | |
| carboxylic acid hydrazide | Checkmol | |
| dialkyl ether | Checkmol | |
| heterocyclic compound | Checkmol | |
| oxo(het)arene | Checkmol | |
| Synonym | ||
| Not Available | Not Applicable | |
| Brand Mixture | ||
| Not Available | Not Applicable | |
| CAS | ||
| Not Available | Not Applicable | |
| InChI Identifier | ||
InChI=1/C15H21N3O2/c1-9-7-10(2)16-13-12(9)14(19)17-18(13)11-5-6-2 0-15(3,4)8-11/h7,11H,5-6,8H2,1-4H3,(H,17,19)/t11-/m0/s1 |
World Wide Molecular Matrix | |
| IUPAC | ||
| 1-[(4S)-2,2-dimethyloxan-4-yl]-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one | PubChem | |
| Chemical Formula | ||
| C15H21N3O2 | PubChem | |
| Chemical Structure | ||
 |
PubChem | |
| Average Molecular Weight (g/mol) | ||
| 275.346140 | BioSpider | |
| Monoisotopic Molecular Weight (g/mol) | ||
| 275.163380 | BioSpider | |
| SMILES (Isomeric) | ||
CC1=CC(=NC2=C1C(=O)NN2[C@H]3CCOC(C3)(C)C)C |
PubChem | |
| SMILES (Canonical) | ||
Cc1cc(nc2c1c(nn2[C@@H]3CCOC(C3)(C)C)O)C |
External | |
| Kegg Drug | ||
| Not Available | Not Applicable | |
| Kegg Compound | ||
| Not Available | Not Applicable | |
| Pubchem Compound ID | ||
| 906377 | PubChem | |
| Pubchem Substance ID | ||
| 44507337 | Pubchem | |
| 71995073 | Pubchem | |
| 78352658 | Pubchem | |
| OMIM ID | ||
| Not Available | Not Applicable | |
| ChEBI | ||
| Not Available | Not Applicable | |
| BioCyc | ||
| Not Available | Not Applicable | |
| PharmGKB | ||
| Not Available | Not Applicable | |
| HET ID | ||
| Not Available | Not Applicable | |
| DPD ID | ||
| Not Available | Not Applicable | |
| Rxlist Link | ||
| Not Available | Not Applicable | |
| Wikipedia | ||
| Not Available | Not Applicable | |
| Pdr Health Link | ||
| Not Available | Not Applicable | |
| Melting Point | ||
| Not Available | Not Applicable | |
| State | ||
| Not Available | Not Applicable | |
| MSDS Link | ||
| Not Available | Not Applicable | |
| FDA Label | ||
| Not Available | Not Applicable | |
| Experimental Water Solubility | ||
| Not Available | Not Applicable | |
| Predicted Water Solubility | ||
| 0.135 mg/mL [Predicted by ALOGPS] | Alogps | |
| Experimental LogP | ||
| Not Available | Not Applicable | |
| Predicted LogP | ||
| 1.88 [Predicted by ALOGPS] | Alogps | |
| pKa | ||
| Not Available | Not Applicable | |
| SDF File | ||
| 1260444967.sdf | Pubchem | |
| Mol File | ||
| 1260444961.mol | Molconvert | |
| Pdb File | ||
| 1260444969.pdb | Molconvert | |
| Mass Spec File | ||
| Not Available | Not Applicable | |
| Associated Disorder | ||
| Not Available | Not Applicable | |
| Pathway | ||
| Not Available | Not Applicable | |
| Category | ||
| Not Available | Not Applicable | |
| ATC Code | ||
| Not Available | Not Applicable | |
| AHFS Code | ||
| Not Available | Not Applicable | |
| Schedule | ||
| Not Available | Not Applicable | |
| Indication | ||
| Not Available | Not Applicable | |
| Pharmacology | ||
| Not Available | Not Applicable | |
| Mechanism Of Action | ||
| Not Available | Not Applicable | |
| Absorption | ||
| Not Available | Not Applicable | |
| Protein Binding | ||
| Not Available | Not Applicable | |
| Half Life | ||
| Not Available | Not Applicable | |
| Biotransformation | ||
| Not Available | Not Applicable | |
| Toxicity | ||
| Not Available | Not Applicable | |
| Dosage | ||
| Not Available | Not Applicable | |
| Patient Information | ||
| Not Available | Not Applicable | |
| Interactions | ||
| Not Available | Not Applicable | |
| Contraindications | ||
| Not Available | Not Applicable | |
| Targets | ||
| Not Available | Not Applicable |
Search summary:
Session ID: 4f0f4ef27784bc7be9a2d3b4b18c0fad
Search Type: drug
Started at: 2009-12-10 04:36:18
Finished at: 2009-12-10 04:36:50
| Field | Result | Source |
|---|---|---|
| Name | ||
| Not Available | Not Applicable | |
| Drugbank ID | ||
| Not Available | Not Applicable | |
| Description | ||
| Not Available | Not Applicable | |
| Chemical Kingdom | ||
| Organic | BioSpider | |
| Chemical Class | ||
| Not Available | Not Applicable | |
| Chemical Species | ||
| alkyl aryl ether | Checkmol | |
| aromatic compound | Checkmol | |
| carboxylic acid ester | Checkmol | |
| heterocyclic compound | Checkmol | |
| Synonym | ||
| Not Available | Not Applicable | |
| Brand Mixture | ||
| Not Available | Not Applicable | |
| CAS | ||
| Not Available | Not Applicable | |
| InChI Identifier | ||
InChI=1/C20H20O4/c1-3-12-23-15-10-11-17-16(13-15)18(20(21)22-4-2) 19(24-17)14-8-6-5-7-9-14/h5-11,13H,3-4,12H2,1-2H3 |
World Wide Molecular Matrix | |
| IUPAC | ||
| ethyl 2-phenyl-5-propoxy-1-benzofuran-3-carboxylate | PubChem | |
| Chemical Formula | ||
| C20H20O4 | PubChem | |
| Chemical Structure | ||
 |
PubChem | |
| Average Molecular Weight (g/mol) | ||
| 324.370400 | BioSpider | |
| Monoisotopic Molecular Weight (g/mol) | ||
| 324.136160 | BioSpider | |
| SMILES (Isomeric) | ||
CCCOC1=CC2=C(C=C1)OC(=C2C(=O)OCC)C3=CC=CC=C3 |
PubChem | |
| SMILES (Canonical) | ||
CC(=C)COc1ccc2c(c1)c(c(o2)c3ccccc3)C(=O)[O-] |
External | |
| Kegg Drug | ||
| Not Available | Not Applicable | |
| Kegg Compound | ||
| Not Available | Not Applicable | |
| Pubchem Compound ID | ||
| 24280501 | PubChem | |
| Pubchem Substance ID | ||
| 56708357 | Pubchem | |
| 74008752 | Pubchem | |
| 84299254 | Pubchem | |
| OMIM ID | ||
| Not Available | Not Applicable | |
| ChEBI | ||
| Not Available | Not Applicable | |
| BioCyc | ||
| Not Available | Not Applicable | |
| PharmGKB | ||
| Not Available | Not Applicable | |
| HET ID | ||
| Not Available | Not Applicable | |
| DPD ID | ||
| Not Available | Not Applicable | |
| Rxlist Link | ||
| Not Available | Not Applicable | |
| Wikipedia | ||
| Not Available | Not Applicable | |
| Pdr Health Link | ||
| Not Available | Not Applicable | |
| Melting Point | ||
| Not Available | Not Applicable | |
| State | ||
| Not Available | Not Applicable | |
| MSDS Link | ||
| Not Available | Not Applicable | |
| FDA Label | ||
| Not Available | Not Applicable | |
| Experimental Water Solubility | ||
| Not Available | Not Applicable | |
| Predicted Water Solubility | ||
| 0.0073 mg/mL [Predicted by ALOGPS] | Alogps | |
| Experimental LogP | ||
| Not Available | Not Applicable | |
| Predicted LogP | ||
| 5.10 [Predicted by ALOGPS] | Alogps | |
| pKa | ||
| Not Available | Not Applicable | |
| SDF File | ||
| 1260444998.sdf | Pubchem | |
| Mol File | ||
| 1260444991.mol | Molconvert | |
| Pdb File | ||
| 1260445000.pdb | Molconvert | |
| Mass Spec File | ||
| Not Available | Not Applicable | |
| Associated Disorder | ||
| Not Available | Not Applicable | |
| Pathway | ||
| Not Available | Not Applicable | |
| Category | ||
| Not Available | Not Applicable | |
| ATC Code | ||
| Not Available | Not Applicable | |
| AHFS Code | ||
| Not Available | Not Applicable | |
| Schedule | ||
| Not Available | Not Applicable | |
| Indication | ||
| Not Available | Not Applicable | |
| Pharmacology | ||
| Not Available | Not Applicable | |
| Mechanism Of Action | ||
| Not Available | Not Applicable | |
| Absorption | ||
| Not Available | Not Applicable | |
| Protein Binding | ||
| Not Available | Not Applicable | |
| Half Life | ||
| Not Available | Not Applicable | |
| Biotransformation | ||
| Not Available | Not Applicable | |
| Toxicity | ||
| Not Available | Not Applicable | |
| Dosage | ||
| Not Available | Not Applicable | |
| Patient Information | ||
| Not Available | Not Applicable | |
| Interactions | ||
| Not Available | Not Applicable | |
| Contraindications | ||
| Not Available | Not Applicable | |
| Targets | ||
| Not Available | Not Applicable |
Search summary:
Session ID: 21fd6d8cd8aea5ebf69e620834a1f798
Search Type: drug
Started at: 2009-12-10 04:36:50
Finished at: 2009-12-10 04:37:21
| Field | Result | Source |
|---|---|---|
| Name | ||
| Not Available | Not Applicable | |
| Drugbank ID | ||
| Not Available | Not Applicable | |
| Description | ||
| Not Available | Not Applicable | |
| Chemical Kingdom | ||
| Organic | BioSpider | |
| Chemical Class | ||
| Not Available | Not Applicable | |
| Chemical Species | ||
| anion | Checkmol | |
| aromatic compound | Checkmol | |
| carboxylic acid salt | Checkmol | |
| hemithioaminal | Checkmol | |
| heterocyclic compound | Checkmol | |
| lactam | Checkmol | |
| secondary carboxylic acid amide | Checkmol | |
| tertiary carboxylic acid amide | Checkmol | |
| Synonym | ||
| Not Available | Not Applicable | |
| Brand Mixture | ||
| Not Available | Not Applicable | |
| CAS | ||
| Not Available | Not Applicable | |
| InChI Identifier | ||
InChI=1/C22H29N3O5S/c1-6-11(2)15(21(29)30)24-17(26)12(3)23-18(27) 16-22(4,5)31-20-14-10-8-7-9-13(14)19(28)25(16)20/h7-12,15-16,20H, 6H2,1-5H3,(H,23,27)(H,24,26)(H,29,30)/p-1/t11-,12+,15+,16-,20+/m1 /s1 |
World Wide Molecular Matrix | |
| IUPAC | ||
| (2S,3R)-2-[[(2S)-2-[[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]propanoyl]amino]-3-methylpentanoate | PubChem | |
| Chemical Formula | ||
| C22H28N3O5S- | PubChem | |
| Chemical Structure | ||
 |
PubChem | |
| Average Molecular Weight (g/mol) | ||
| 446.539820 | PubChem | |
| Monoisotopic Molecular Weight (g/mol) | ||
| Not Available | Not Applicable | |
| SMILES (Isomeric) | ||
CC[C@@H](C)[C@@H](C(=O)[O-])NC(=O)[C@H](C)NC(=O)[C@@H]1C(S[C@@H]2 N1C(=O)C3=CC=CC=C23)(C)C |
PubChem | |
| SMILES (Canonical) | ||
CC1([C@H](N2[C@H](S1)c3ccccc3C2=O)C(=O)N[C@@H](Cc4ccccc4)C(=O)[O- ])C |
External | |
| Kegg Drug | ||
| Not Available | Not Applicable | |
| Kegg Compound | ||
| Not Available | Not Applicable | |
| Pubchem Compound ID | ||
| 25574302 | PubChem | |
| Pubchem Substance ID | ||
| 58447744 | Pubchem | |
| OMIM ID | ||
| Not Available | Not Applicable | |
| ChEBI | ||
| Not Available | Not Applicable | |
| BioCyc | ||
| Not Available | Not Applicable | |
| PharmGKB | ||
| Not Available | Not Applicable | |
| HET ID | ||
| Not Available | Not Applicable | |
| DPD ID | ||
| Not Available | Not Applicable | |
| Rxlist Link | ||
| Not Available | Not Applicable | |
| Wikipedia | ||
| Not Available | Not Applicable | |
| Pdr Health Link | ||
| Not Available | Not Applicable | |
| Melting Point | ||
| Not Available | Not Applicable | |
| State | ||
| Not Available | Not Applicable | |
| MSDS Link | ||
| Not Available | Not Applicable | |
| FDA Label | ||
| Not Available | Not Applicable | |
| Experimental Water Solubility | ||
| Not Available | Not Applicable | |
| Predicted Water Solubility | ||
| 0.0529 mg/mL [Predicted by ALOGPS] | Alogps | |
| Experimental LogP | ||
| Not Available | Not Applicable | |
| Predicted LogP | ||
| 2.45 [Predicted by ALOGPS] | Alogps | |
| pKa | ||
| Not Available | Not Applicable | |
| SDF File | ||
| 1260445030.sdf | Pubchem | |
| Mol File | ||
| 1260445023.mol | Molconvert | |
| Pdb File | ||
| 1260445032.pdb | Molconvert | |
| Mass Spec File | ||
| Not Available | Not Applicable | |
| Associated Disorder | ||
| Not Available | Not Applicable | |
| Pathway | ||
| Not Available | Not Applicable | |
| Category | ||
| Not Available | Not Applicable | |
| ATC Code | ||
| Not Available | Not Applicable | |
| AHFS Code | ||
| Not Available | Not Applicable | |
| Schedule | ||
| Not Available | Not Applicable | |
| Indication | ||
| Not Available | Not Applicable | |
| Pharmacology | ||
| Not Available | Not Applicable | |
| Mechanism Of Action | ||
| Not Available | Not Applicable | |
| Absorption | ||
| Not Available | Not Applicable | |
| Protein Binding | ||
| Not Available | Not Applicable | |
| Half Life | ||
| Not Available | Not Applicable | |
| Biotransformation | ||
| Not Available | Not Applicable | |
| Toxicity | ||
| Not Available | Not Applicable | |
| Dosage | ||
| Not Available | Not Applicable | |
| Patient Information | ||
| Not Available | Not Applicable | |
| Interactions | ||
| Not Available | Not Applicable | |
| Contraindications | ||
| Not Available | Not Applicable | |
| Targets | ||
| Not Available | Not Applicable |
Search summary:
Session ID: c3b23b93dcd11a6a4006cd982370515e
Search Type: drug
Started at: 2009-12-10 04:37:21
Finished at: 2009-12-10 04:37:54
| Field | Result | Source |
|---|---|---|
| Name | ||
| Not Available | Not Applicable | |
| Drugbank ID | ||
| Not Available | Not Applicable | |
| Description | ||
| Not Available | Not Applicable | |
| Chemical Kingdom | ||
| Organic | BioSpider | |
| Chemical Class | ||
| Not Available | Not Applicable | |
| Chemical Species | ||
| alkyl aryl ether | Checkmol | |
| anion | Checkmol | |
| aromatic compound | Checkmol | |
| carboxylic acid salt | Checkmol | |
| heterocyclic compound | Checkmol | |
| oxo(het)arene | Checkmol | |
| Synonym | ||
| Not Available | Not Applicable | |
| Brand Mixture | ||
| Not Available | Not Applicable | |
| CAS | ||
| Not Available | Not Applicable | |
| InChI Identifier | ||
InChI=1/C15H16O5/c1-7-5-11(19-10(4)14(16)17)13-8(2)9(3)15(18)20-1 2(13)6-7/h5-6,10H,1-4H3,(H,16,17)/p-1/t10-/m1/s1 |
World Wide Molecular Matrix | |
| IUPAC | ||
| (2R)-2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxypropanoate | PubChem | |
| Chemical Formula | ||
| C15H15O5- | PubChem | |
| Chemical Structure | ||
 |
PubChem | |
| Average Molecular Weight (g/mol) | ||
| 275.276600 | PubChem | |
| Monoisotopic Molecular Weight (g/mol) | ||
| Not Available | Not Applicable | |
| SMILES (Isomeric) | ||
CC1=CC2=C(C(=C(C(=O)O2)C)C)C(=C1)O[C@H](C)C(=O)[O-] |
PubChem | |
| SMILES (Canonical) | ||
Cc1cc2c(c(cc(=O)o2)c3ccccc3)c(c1)O[C@@H](C)C(=O)[O-] |
External | |
| Kegg Drug | ||
| Not Available | Not Applicable | |
| Kegg Compound | ||
| Not Available | Not Applicable | |
| Pubchem Compound ID | ||
| 40428004 | PubChem | |
| Pubchem Substance ID | ||
| 71751464 | Pubchem | |
| OMIM ID | ||
| Not Available | Not Applicable | |
| ChEBI | ||
| Not Available | Not Applicable | |
| BioCyc | ||
| Not Available | Not Applicable | |
| PharmGKB | ||
| Not Available | Not Applicable | |
| HET ID | ||
| Not Available | Not Applicable | |
| DPD ID | ||
| Not Available | Not Applicable | |
| Rxlist Link | ||
| Not Available | Not Applicable | |
| Wikipedia | ||
| Not Available | Not Applicable | |
| Pdr Health Link | ||
| Not Available | Not Applicable | |
| Melting Point | ||
| Not Available | Not Applicable | |
| State | ||
| Not Available | Not Applicable | |
| MSDS Link | ||
| Not Available | Not Applicable | |
| FDA Label | ||
| Not Available | Not Applicable | |
| Experimental Water Solubility | ||
| Not Available | Not Applicable | |
| Predicted Water Solubility | ||
| 0.577 mg/mL [Predicted by ALOGPS] | Alogps | |
| Experimental LogP | ||
| Not Available | Not Applicable | |
| Predicted LogP | ||
| 2.87 [Predicted by ALOGPS] | Alogps | |
| pKa | ||
| Not Available | Not Applicable | |
| SDF File | ||
| 1260445062.sdf | Pubchem | |
| Mol File | ||
| 1260445057.mol | Molconvert | |
| Pdb File | ||
| 1260445064.pdb | Molconvert | |
| Mass Spec File | ||
| Not Available | Not Applicable | |
| Associated Disorder | ||
| Not Available | Not Applicable | |
| Pathway | ||
| Not Available | Not Applicable | |
| Category | ||
| Not Available | Not Applicable | |
| ATC Code | ||
| Not Available | Not Applicable | |
| AHFS Code | ||
| Not Available | Not Applicable | |
| Schedule | ||
| Not Available | Not Applicable | |
| Indication | ||
| Not Available | Not Applicable | |
| Pharmacology | ||
| Not Available | Not Applicable | |
| Mechanism Of Action | ||
| Not Available | Not Applicable | |
| Absorption | ||
| Not Available | Not Applicable | |
| Protein Binding | ||
| Not Available | Not Applicable | |
| Half Life | ||
| Not Available | Not Applicable | |
| Biotransformation | ||
| Not Available | Not Applicable | |
| Toxicity | ||
| Not Available | Not Applicable | |
| Dosage | ||
| Not Available | Not Applicable | |
| Patient Information | ||
| Not Available | Not Applicable | |
| Interactions | ||
| Not Available | Not Applicable | |
| Contraindications | ||
| Not Available | Not Applicable | |
| Targets | ||
| Not Available | Not Applicable |
Search summary:
Session ID: 3606364d9d49a19425ebc5f76e1ddd4a
Search Type: drug
Started at: 2009-12-10 04:37:54
Finished at: 2009-12-10 04:38:24
| Field | Result | Source |
|---|---|---|
| Name | ||
| Not Available | Not Applicable | |
| Drugbank ID | ||
| Not Available | Not Applicable | |
| Description | ||
| Not Available | Not Applicable | |
| Chemical Kingdom | ||
| Organic | BioSpider | |
| Chemical Class | ||
| Not Available | Not Applicable | |
| Chemical Species | ||
| alkene | Checkmol | |
| alkyl aryl ether | Checkmol | |
| anion | Checkmol | |
| aromatic compound | Checkmol | |
| carboxylic acid salt | Checkmol | |
| heterocyclic compound | Checkmol | |
| oxo(het)arene | Checkmol | |
| Synonym | ||
| Not Available | Not Applicable | |
| Brand Mixture | ||
| Not Available | Not Applicable | |
| CAS | ||
| Not Available | Not Applicable | |
| InChI Identifier | ||
InChI=1/C24H28O5/c1-15(2)19-9-5-16(3)24(4,20(19)10-11-22(25)26)14 -28-18-8-6-17-7-12-23(27)29-21(17)13-18/h5-8,12-13,20H,9-11,14H2, 1-4H3,(H,25,26)/p-1/t20-,24-/m1/s1 |
World Wide Molecular Matrix | |
| IUPAC | ||
| 3-[(1R,2S)-2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohex-3-en-1-yl]propanoate | PubChem | |
| Chemical Formula | ||
| C24H27O5- | PubChem | |
| Chemical Structure | ||
 |
PubChem | |
| Average Molecular Weight (g/mol) | ||
| 395.468180 | PubChem | |
| Monoisotopic Molecular Weight (g/mol) | ||
| Not Available | Not Applicable | |
| SMILES (Isomeric) | ||
CC1=CCC(=C(C)C)[C@H]([C@]1(C)COC2=CC3=C(C=C2)C=CC(=O)O3)CCC(=O)[O -] |
PubChem | |
| SMILES (Canonical) | ||
CC(=C)[C@@H]1CC=C[C@@H]([C@@]1(C)CCC(=O)[O-])COc2ccc3ccc(=O)oc3c2 |
External | |
| Kegg Drug | ||
| Not Available | Not Applicable | |
| Kegg Compound | ||
| Not Available | Not Applicable | |
| Pubchem Compound ID | ||
| 39367981 | PubChem | |
| Pubchem Substance ID | ||
| 70809669 | Pubchem | |
| OMIM ID | ||
| Not Available | Not Applicable | |
| ChEBI | ||
| Not Available | Not Applicable | |
| BioCyc | ||
| Not Available | Not Applicable | |
| PharmGKB | ||
| Not Available | Not Applicable | |
| HET ID | ||
| Not Available | Not Applicable | |
| DPD ID | ||
| Not Available | Not Applicable | |
| Rxlist Link | ||
| Not Available | Not Applicable | |
| Wikipedia | ||
| Not Available | Not Applicable | |
| Pdr Health Link | ||
| Not Available | Not Applicable | |
| Melting Point | ||
| Not Available | Not Applicable | |
| State | ||
| Not Available | Not Applicable | |
| MSDS Link | ||
| Not Available | Not Applicable | |
| FDA Label | ||
| Not Available | Not Applicable | |
| Experimental Water Solubility | ||
| Not Available | Not Applicable | |
| Predicted Water Solubility | ||
| 0.00452 mg/mL [Predicted by ALOGPS] | Alogps | |
| Experimental LogP | ||
| Not Available | Not Applicable | |
| Predicted LogP | ||
| 5.12 [Predicted by ALOGPS] | Alogps | |
| pKa | ||
| Not Available | Not Applicable | |
| SDF File | ||
| 1260445092.sdf | Pubchem | |
| Mol File | ||
| 1260445086.mol | Molconvert | |
| Pdb File | ||
| 1260445094.pdb | Molconvert | |
| Mass Spec File | ||
| Not Available | Not Applicable | |
| Associated Disorder | ||
| Not Available | Not Applicable | |
| Pathway | ||
| Not Available | Not Applicable | |
| Category | ||
| Not Available | Not Applicable | |
| ATC Code | ||
| Not Available | Not Applicable | |
| AHFS Code | ||
| Not Available | Not Applicable | |
| Schedule | ||
| Not Available | Not Applicable | |
| Indication | ||
| Not Available | Not Applicable | |
| Pharmacology | ||
| Not Available | Not Applicable | |
| Mechanism Of Action | ||
| Not Available | Not Applicable | |
| Absorption | ||
| Not Available | Not Applicable | |
| Protein Binding | ||
| Not Available | Not Applicable | |
| Half Life | ||
| Not Available | Not Applicable | |
| Biotransformation | ||
| Not Available | Not Applicable | |
| Toxicity | ||
| Not Available | Not Applicable | |
| Dosage | ||
| Not Available | Not Applicable | |
| Patient Information | ||
| Not Available | Not Applicable | |
| Interactions | ||
| Not Available | Not Applicable | |
| Contraindications | ||
| Not Available | Not Applicable | |
| Targets | ||
| Not Available | Not Applicable |
Search summary:
Session ID: 789ede7d238cba559c2e932d20a94274
Search Type: drug
Started at: 2009-12-10 04:38:24
Finished at: 2009-12-10 04:38:56
| Field | Result | Source |
|---|---|---|
| Name | ||
| Not Available | Not Applicable | |
| Drugbank ID | ||
| Not Available | Not Applicable | |
| Description | ||
| Not Available | Not Applicable | |
| Chemical Kingdom | ||
| Organic | BioSpider | |
| Chemical Class | ||
| Not Available | Not Applicable | |
| Chemical Species | ||
| aromatic compound | Checkmol | |
| carboxylic acid | Checkmol | |
| dialkyl ether | Checkmol | |
| heterocyclic compound | Checkmol | |
| Synonym | ||
| Not Available | Not Applicable | |
| Brand Mixture | ||
| Not Available | Not Applicable | |
| CAS | ||
| Not Available | Not Applicable | |
| InChI Identifier | ||
InChI=1/C16H22O3/c1-12-4-6-13(7-5-12)16(10-14(17)18)8-9-19-15(2,3 )11-16/h4-7H,8-11H2,1-3H3,(H,17,18)/t16-/m1/s1 |
World Wide Molecular Matrix | |
| IUPAC | ||
| 2-[(4S)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetic acid | PubChem | |
| Chemical Formula | ||
| C16H22O3 | PubChem | |
| Chemical Structure | ||
 |
PubChem | |
| Average Molecular Weight (g/mol) | ||
| 262.344080 | BioSpider | |
| Monoisotopic Molecular Weight (g/mol) | ||
| 262.156900 | BioSpider | |
| SMILES (Isomeric) | ||
CC1=CC=C(C=C1)[C@]2(CCOC(C2)(C)C)CC(=O)O |
PubChem | |
| SMILES (Canonical) | ||
Cc1ccc(cc1)[C@]2(CCOC(C2)(C)C)CC(=O)[O-] |
External | |
| Kegg Drug | ||
| Not Available | Not Applicable | |
| Kegg Compound | ||
| Not Available | Not Applicable | |
| Pubchem Compound ID | ||
| 751671 | PubChem | |
| Pubchem Substance ID | ||
| 43853172 | Pubchem | |
| 78443258 | Pubchem | |
| OMIM ID | ||
| Not Available | Not Applicable | |
| ChEBI | ||
| Not Available | Not Applicable | |
| BioCyc | ||
| Not Available | Not Applicable | |
| PharmGKB | ||
| Not Available | Not Applicable | |
| HET ID | ||
| Not Available | Not Applicable | |
| DPD ID | ||
| Not Available | Not Applicable | |
| Rxlist Link | ||
| Not Available | Not Applicable | |
| Wikipedia | ||
| Not Available | Not Applicable | |
| Pdr Health Link | ||
| Not Available | Not Applicable | |
| Melting Point | ||
| Not Available | Not Applicable | |
| State | ||
| Not Available | Not Applicable | |
| MSDS Link | ||
| Not Available | Not Applicable | |
| FDA Label | ||
| Not Available | Not Applicable | |
| Experimental Water Solubility | ||
| Not Available | Not Applicable | |
| Predicted Water Solubility | ||
| 0.0324 mg/mL [Predicted by ALOGPS] | Alogps | |
| Experimental LogP | ||
| Not Available | Not Applicable | |
| Predicted LogP | ||
| 3.23 [Predicted by ALOGPS] | Alogps | |
| pKa | ||
| Not Available | Not Applicable | |
| SDF File | ||
| 1260445124.sdf | Pubchem | |
| Mol File | ||
| 1260445118.mol | Molconvert | |
| Pdb File | ||
| 1260445126.pdb | Molconvert | |
| Mass Spec File | ||
| Not Available | Not Applicable | |
| Associated Disorder | ||
| Not Available | Not Applicable | |
| Pathway | ||
| Not Available | Not Applicable | |
| Category | ||
| Not Available | Not Applicable | |
| ATC Code | ||
| Not Available | Not Applicable | |
| AHFS Code | ||
| Not Available | Not Applicable | |
| Schedule | ||
| Not Available | Not Applicable | |
| Indication | ||
| Not Available | Not Applicable | |
| Pharmacology | ||
| Not Available | Not Applicable | |
| Mechanism Of Action | ||
| Not Available | Not Applicable | |
| Absorption | ||
| Not Available | Not Applicable | |
| Protein Binding | ||
| Not Available | Not Applicable | |
| Half Life | ||
| Not Available | Not Applicable | |
| Biotransformation | ||
| Not Available | Not Applicable | |
| Toxicity | ||
| Not Available | Not Applicable | |
| Dosage | ||
| Not Available | Not Applicable | |
| Patient Information | ||
| Not Available | Not Applicable | |
| Interactions | ||
| Not Available | Not Applicable | |
| Contraindications | ||
| Not Available | Not Applicable | |
| Targets | ||
| Not Available | Not Applicable |
Search summary:
Session ID: dfebf76d27d33ce8630f33926b4bc439
Search Type: drug
Started at: 2009-12-10 04:38:56
Finished at: 2009-12-10 04:39:26
| Field | Result | Source |
|---|---|---|
| Name | ||
| Not Available | Not Applicable | |
| Drugbank ID | ||
| Not Available | Not Applicable | |
| Description | ||
| Not Available | Not Applicable | |
| Chemical Kingdom | ||
| Organic | BioSpider | |
| Chemical Class | ||
| Not Available | Not Applicable | |
| Chemical Species | ||
| alkyl aryl ether | Checkmol | |
| aromatic compound | Checkmol | |
| carboxylic acid ester | Checkmol | |
| heterocyclic compound | Checkmol | |
| Synonym | ||
| Not Available | Not Applicable | |
| Brand Mixture | ||
| Not Available | Not Applicable | |
| CAS | ||
| Not Available | Not Applicable | |
| InChI Identifier | ||
InChI=1/C21H24O4/c1-3-7-17-18(24-14-15-8-5-4-6-9-15)12-10-16-11-1 3-19(21(22)23-2)25-20(16)17/h4-6,8-10,12,19H,3,7,11,13-14H2,1-2H3 |
World Wide Molecular Matrix | |
| IUPAC | ||
| methyl 7-phenylmethoxy-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate | PubChem | |
| Chemical Formula | ||
| C21H24O4 | PubChem | |
| Chemical Structure | ||
 |
PubChem | |
| Average Molecular Weight (g/mol) | ||
| 340.412860 | BioSpider | |
| Monoisotopic Molecular Weight (g/mol) | ||
| 340.167460 | BioSpider | |
| SMILES (Isomeric) | ||
CCCC1=C(C=CC2=C1OC(CC2)C(=O)OC)OCC3=CC=CC=C3 |
PubChem | |
| SMILES (Canonical) | ||
Cc1c(c(=O)oc2c1c(cc3c2CCC(O3)(C)C)OCC(=O)[O-])Cc4ccccc4 |
External | |
| Kegg Drug | ||
| Not Available | Not Applicable | |
| Kegg Compound | ||
| Not Available | Not Applicable | |
| Pubchem Compound ID | ||
| 14882998 | PubChem | |
| Pubchem Substance ID | ||
| 41437361 | Pubchem | |
| 54128975 | Pubchem | |
| OMIM ID | ||
| Not Available | Not Applicable | |
| ChEBI | ||
| Not Available | Not Applicable | |
| BioCyc | ||
| Not Available | Not Applicable | |
| PharmGKB | ||
| Not Available | Not Applicable | |
| HET ID | ||
| Not Available | Not Applicable | |
| DPD ID | ||
| Not Available | Not Applicable | |
| Rxlist Link | ||
| Not Available | Not Applicable | |
| Wikipedia | ||
| Not Available | Not Applicable | |
| Pdr Health Link | ||
| Not Available | Not Applicable | |
| Melting Point | ||
| Not Available | Not Applicable | |
| State | ||
| Not Available | Not Applicable | |
| MSDS Link | ||
| Not Available | Not Applicable | |
| FDA Label | ||
| Not Available | Not Applicable | |
| Experimental Water Solubility | ||
| Not Available | Not Applicable | |
| Predicted Water Solubility | ||
| 0.00105 mg/mL [Predicted by ALOGPS] | Alogps | |
| Experimental LogP | ||
| Not Available | Not Applicable | |
| Predicted LogP | ||
| 4.92 [Predicted by ALOGPS] | Alogps | |
| pKa | ||
| Not Available | Not Applicable | |
| SDF File | ||
| 1260445155.sdf | Pubchem | |
| Mol File | ||
| 1260445148.mol | Molconvert | |
| Pdb File | ||
| 1260445157.pdb | Molconvert | |
| Mass Spec File | ||
| Not Available | Not Applicable | |
| Associated Disorder | ||
| Not Available | Not Applicable | |
| Pathway | ||
| Not Available | Not Applicable | |
| Category | ||
| Not Available | Not Applicable | |
| ATC Code | ||
| Not Available | Not Applicable | |
| AHFS Code | ||
| Not Available | Not Applicable | |
| Schedule | ||
| Not Available | Not Applicable | |
| Indication | ||
| Not Available | Not Applicable | |
| Pharmacology | ||
| Not Available | Not Applicable | |
| Mechanism Of Action | ||
| Not Available | Not Applicable | |
| Absorption | ||
| Not Available | Not Applicable | |
| Protein Binding | ||
| Not Available | Not Applicable | |
| Half Life | ||
| Not Available | Not Applicable | |
| Biotransformation | ||
| Not Available | Not Applicable | |
| Toxicity | ||
| Not Available | Not Applicable | |
| Dosage | ||
| Not Available | Not Applicable | |
| Patient Information | ||
| Not Available | Not Applicable | |
| Interactions | ||
| Not Available | Not Applicable | |
| Contraindications | ||
| Not Available | Not Applicable | |
| Targets | ||
| Not Available | Not Applicable |
Search summary:
Session ID: 909a87cd4c852d97b1e04dd790983403
Search Type: drug
Started at: 2009-12-10 04:39:27
Finished at: 2009-12-10 04:39:52
| Field | Result | Source |
|---|---|---|
| Name | ||
| Not Available | Not Applicable | |
| Drugbank ID | ||
| Not Available | Not Applicable | |
| Description | ||
| Not Available | Not Applicable | |
| Chemical Kingdom | ||
| Organic | BioSpider | |
| Chemical Class | ||
| Not Available | Not Applicable | |
| Chemical Species | ||
| anion | Checkmol | |
| aromatic compound | Checkmol | |
| carboxylic acid salt | Checkmol | |
| heterocyclic compound | Checkmol | |
| oxo(het)arene | Checkmol | |
| secondary carboxylic acid amide | Checkmol | |
| Synonym | ||
| Not Available | Not Applicable | |
| Brand Mixture | ||
| Not Available | Not Applicable | |
| CAS | ||
| Not Available | Not Applicable | |
| InChI Identifier | ||
InChI=1/C16H19N3O5/c1-8(2)12(15(22)23)18-13(20)9(3)19-14(21)10-6- 4-5-7-11(10)17-16(19)24/h4-9,12H,1-3H3,(H,17,24)(H,18,20)(H,22,23 )/p-1/t9-,12-/m0/s1 |
World Wide Molecular Matrix | |
| IUPAC | ||
| (2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-3-methylbutanoate | PubChem | |
| Chemical Formula | ||
| C16H18N3O5- | PubChem | |
| Chemical Structure | ||
 |
PubChem | |
| Average Molecular Weight (g/mol) | ||
| 332.331220 | PubChem | |
| Monoisotopic Molecular Weight (g/mol) | ||
| Not Available | Not Applicable | |
| SMILES (Isomeric) | ||
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)[O-])N1C(=O)C2=CC=CC=C2NC1=O |
PubChem | |
| SMILES (Canonical) | ||
CC(C)[C@@H](C(=O)[O-])NC(=O)[C@H](Cc1ccccc1)n2c(=O)c3ccccc3[nH]c2 =O |
External | |
| Kegg Drug | ||
| Not Available | Not Applicable | |
| Kegg Compound | ||
| Not Available | Not Applicable | |
| Pubchem Compound ID | ||
| 1781404 | PubChem | |
| Pubchem Substance ID | ||
| 2178220 | Pubchem | |
| 34972643 | Pubchem | |
| 50494979 | Pubchem | |
| OMIM ID | ||
| Not Available | Not Applicable | |
| ChEBI | ||
| Not Available | Not Applicable | |
| BioCyc | ||
| Not Available | Not Applicable | |
| PharmGKB | ||
| Not Available | Not Applicable | |
| HET ID | ||
| Not Available | Not Applicable | |
| DPD ID | ||
| Not Available | Not Applicable | |
| Rxlist Link | ||
| Not Available | Not Applicable | |
| Wikipedia | ||
| Not Available | Not Applicable | |
| Pdr Health Link | ||
| Not Available | Not Applicable | |
| Melting Point | ||
| Not Available | Not Applicable | |
| State | ||
| Not Available | Not Applicable | |
| MSDS Link | ||
| Not Available | Not Applicable | |
| FDA Label | ||
| Not Available | Not Applicable | |
| Experimental Water Solubility | ||
| Not Available | Not Applicable | |
| Predicted Water Solubility | ||
| 0.454 mg/mL [Predicted by ALOGPS] | Alogps | |
| Experimental LogP | ||
| Not Available | Not Applicable | |
| Predicted LogP | ||
| 1.13 [Predicted by ALOGPS] | Alogps | |
| pKa | ||
| Not Available | Not Applicable | |
| SDF File | ||
| 1260445182.sdf | Pubchem | |
| Mol File | ||
| 1260445176.mol | Molconvert | |
| Pdb File | ||
| 1260445184.pdb | Molconvert | |
| Mass Spec File | ||
| Not Available | Not Applicable | |
| Associated Disorder | ||
| Not Available | Not Applicable | |
| Pathway | ||
| Not Available | Not Applicable | |
| Category | ||
| Not Available | Not Applicable | |
| ATC Code | ||
| Not Available | Not Applicable | |
| AHFS Code | ||
| Not Available | Not Applicable | |
| Schedule | ||
| Not Available | Not Applicable | |
| Indication | ||
| Not Available | Not Applicable | |
| Pharmacology | ||
| Not Available | Not Applicable | |
| Mechanism Of Action | ||
| Not Available | Not Applicable | |
| Absorption | ||
| Not Available | Not Applicable | |
| Protein Binding | ||
| Not Available | Not Applicable | |
| Half Life | ||
| Not Available | Not Applicable | |
| Biotransformation | ||
| Not Available | Not Applicable | |
| Toxicity | ||
| Not Available | Not Applicable | |
| Dosage | ||
| Not Available | Not Applicable | |
| Patient Information | ||
| Not Available | Not Applicable | |
| Interactions | ||
| Not Available | Not Applicable | |
| Contraindications | ||
| Not Available | Not Applicable | |
| Targets | ||
| Not Available | Not Applicable |
Search summary:
Session ID: a9e04de9675397129a917376107e8e84
Search Type: drug
Started at: 2009-12-10 04:39:52
Finished at: 2009-12-10 04:40:25
| Field | Result | Source |
|---|---|---|
| Name | ||
| Not Available | Not Applicable | |
| Drugbank ID | ||
| Not Available | Not Applicable | |
| Description | ||
| Not Available | Not Applicable | |
| Chemical Kingdom | ||
| Organic | BioSpider | |
| Chemical Class | ||
| Not Available | Not Applicable | |
| Chemical Species | ||
| alkyl aryl ether | Checkmol | |
| aromatic compound | Checkmol | |
| aryl chloride | Checkmol | |
| carboxylic acid | Checkmol | |
| heterocyclic compound | Checkmol | |
| oxo(het)arene | Checkmol | |
| phenol or hydroxyhetarene | Checkmol | |
| secondary carboxylic acid amide | Checkmol | |
| Synonym | ||
| Not Available | Not Applicable | |
| Brand Mixture | ||
| Not Available | Not Applicable | |
| CAS | ||
| Not Available | Not Applicable | |
| InChI Identifier | ||
InChI=1/C26H23ClN2O7/c1-12(35-23-10-22-18(9-19(23)27)15-3-2-4-16( 15)26(34)36-22)24(31)29-21(25(32)33)7-13-11-28-20-6-5-14(30)8-17( 13)20/h5-6,8-12,21,28,30H,2-4,7H2,1H3,(H,29,31)(H,32,33)/t12-,21? /m1/s1 |
World Wide Molecular Matrix | |
| IUPAC | ||
| 2-[[(2R)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid | PubChem | |
| Chemical Formula | ||
| C26H23ClN2O7 | PubChem | |
| Chemical Structure | ||
 |
PubChem | |
| Average Molecular Weight (g/mol) | ||
| 510.923020 | BioSpider | |
| Monoisotopic Molecular Weight (g/mol) | ||
| 510.119380 | BioSpider | |
| SMILES (Isomeric) | ||
C[C@H](C(=O)NC(CC1=CNC2=C1C=C(C=C2)O)C(=O)O)OC3=C(C=C4C5=C(CCC5)C (=O)OC4=C3)Cl |
PubChem | |
| SMILES (Canonical) | ||
CCc1cc(=O)oc2c1cc(c(c2)OCC(=O)N[C@@H](Cc3c[nH]c4c3cc(cc4)O)C(=O)[ O-])Cl |
External | |
| Kegg Drug | ||
| Not Available | Not Applicable | |
| Kegg Compound | ||
| Not Available | Not Applicable | |
| Pubchem Compound ID | ||
| 40152352 | PubChem | |
| Pubchem Substance ID | ||
| Not Available | Not Applicable | |
| OMIM ID | ||
| Not Available | Not Applicable | |
| ChEBI | ||
| Not Available | Not Applicable | |
| BioCyc | ||
| Not Available | Not Applicable | |
| PharmGKB | ||
| Not Available | Not Applicable | |
| HET ID | ||
| Not Available | Not Applicable | |
| DPD ID | ||
| Not Available | Not Applicable | |
| Rxlist Link | ||
| Not Available | Not Applicable | |
| Wikipedia | ||
| Not Available | Not Applicable | |
| Pdr Health Link | ||
| Not Available | Not Applicable | |
| Melting Point | ||
| Not Available | Not Applicable | |
| State | ||
| Not Available | Not Applicable | |
| MSDS Link | ||
| Not Available | Not Applicable | |
| FDA Label | ||
| Not Available | Not Applicable | |
| Experimental Water Solubility | ||
| Not Available | Not Applicable | |
| Predicted Water Solubility | ||
| 0.0101 mg/mL [Predicted by ALOGPS] | Alogps | |
| Experimental LogP | ||
| Not Available | Not Applicable | |
| Predicted LogP | ||
| 4.85 [Predicted by ALOGPS] | Alogps | |
| pKa | ||
| Not Available | Not Applicable | |
| SDF File | ||
| 1260445214.sdf | Pubchem | |
| Mol File | ||
| 1260445209.mol | Molconvert | |
| Pdb File | ||
| 1260445216.pdb | Molconvert | |
| Mass Spec File | ||
| Not Available | Not Applicable | |
| Associated Disorder | ||
| Not Available | Not Applicable | |
| Pathway | ||
| Not Available | Not Applicable | |
| Category | ||
| Not Available | Not Applicable | |
| ATC Code | ||
| Not Available | Not Applicable | |
| AHFS Code | ||
| Not Available | Not Applicable | |
| Schedule | ||
| Not Available | Not Applicable | |
| Indication | ||
| Not Available | Not Applicable | |
| Pharmacology | ||
| Not Available | Not Applicable | |
| Mechanism Of Action | ||
| Not Available | Not Applicable | |
| Absorption | ||
| Not Available | Not Applicable | |
| Protein Binding | ||
| Not Available | Not Applicable | |
| Half Life | ||
| Not Available | Not Applicable | |
| Biotransformation | ||
| Not Available | Not Applicable | |
| Toxicity | ||
| Not Available | Not Applicable | |
| Dosage | ||
| Not Available | Not Applicable | |
| Patient Information | ||
| Not Available | Not Applicable | |
| Interactions | ||
| Not Available | Not Applicable | |
| Contraindications | ||
| Not Available | Not Applicable | |
| Targets | ||
| Not Available | Not Applicable |
Search summary:
Session ID: 5c9da549c61507750850afc34a37fba5
Search Type: drug
Started at: 2009-12-10 04:40:25
Finished at: 2009-12-10 04:40:56
| Field | Result | Source |
|---|---|---|
| Name | ||
| Not Available | Not Applicable | |
| Drugbank ID | ||
| Not Available | Not Applicable | |
| Description | ||
| Not Available | Not Applicable | |
| Chemical Kingdom | ||
| Organic | BioSpider | |
| Chemical Class | ||
| Not Available | Not Applicable | |
| Chemical Species | ||
| alkyl aryl ether | Checkmol | |
| aromatic compound | Checkmol | |
| dialkyl ether | Checkmol | |
| enol | Checkmol | |
| heterocyclic compound | Checkmol | |
| ketone | Checkmol | |
| lactam | Checkmol | |
| tertiary carboxylic acid amide | Checkmol | |
| Synonym | ||
| Not Available | Not Applicable | |
| Brand Mixture | ||
| Not Available | Not Applicable | |
| CAS | ||
| Not Available | Not Applicable | |
| InChI Identifier | ||
InChI=1/C22H24N2O5/c1-14-12-16(29-3)7-8-17(14)20(25)18-19(15-6-4- 9-23-13-15)24(10-5-11-28-2)22(27)21(18)26/h4,6-9,12-13,19,25H,5,1 0-11H2,1-3H3 |
World Wide Molecular Matrix | |
| IUPAC | ||
| 4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione | PubChem | |
| Chemical Formula | ||
| C22H24N2O5 | PubChem | |
| Chemical Structure | ||
 |
PubChem | |
| Average Molecular Weight (g/mol) | ||
| 396.436360 | BioSpider | |
| Monoisotopic Molecular Weight (g/mol) | ||
| 396.168520 | BioSpider | |
| SMILES (Isomeric) | ||
CC1=C(C=CC(=C1)OC)C(=C2C(N(C(=O)C2=O)CCCOC)C3=CN=CC=C3)O |
PubChem | |
| SMILES (Canonical) | ||
Cc1cc(ccc1C(=O)C2=C(C(=O)N([C@H]2c3ccc(cc3)O)Cc4cccnc4)O)OC |
External | |
| Kegg Drug | ||
| Not Available | Not Applicable | |
| Kegg Compound | ||
| Not Available | Not Applicable | |
| Pubchem Compound ID | ||
| 666225 | PubChem | |
| Pubchem Substance ID | ||
| 5527074 | Pubchem | |
| 80361002 | Pubchem | |
| OMIM ID | ||
| Not Available | Not Applicable | |
| ChEBI | ||
| Not Available | Not Applicable | |
| BioCyc | ||
| Not Available | Not Applicable | |
| PharmGKB | ||
| Not Available | Not Applicable | |
| HET ID | ||
| Not Available | Not Applicable | |
| DPD ID | ||
| Not Available | Not Applicable | |
| Rxlist Link | ||
| Not Available | Not Applicable | |
| Wikipedia | ||
| Not Available | Not Applicable | |
| Pdr Health Link | ||
| Not Available | Not Applicable | |
| Melting Point | ||
| Not Available | Not Applicable | |
| State | ||
| Not Available | Not Applicable | |
| MSDS Link | ||
| Not Available | Not Applicable | |
| FDA Label | ||
| Not Available | Not Applicable | |
| Experimental Water Solubility | ||
| Not Available | Not Applicable | |
| Predicted Water Solubility | ||
| 0.0325 mg/mL [Predicted by ALOGPS] | Alogps | |
| Experimental LogP | ||
| Not Available | Not Applicable | |
| Predicted LogP | ||
| 1.40 [Predicted by ALOGPS] | Alogps | |
| pKa | ||
| Not Available | Not Applicable | |
| SDF File | ||
| 1260445244.sdf | Pubchem | |
| Mol File | ||
| 1260445238.mol | Molconvert | |
| Pdb File | ||
| 1260445246.pdb | Molconvert | |
| Mass Spec File | ||
| Not Available | Not Applicable | |
| Associated Disorder | ||
| Not Available | Not Applicable | |
| Pathway | ||
| Not Available | Not Applicable | |
| Category | ||
| Not Available | Not Applicable | |
| ATC Code | ||
| Not Available | Not Applicable | |
| AHFS Code | ||
| Not Available | Not Applicable | |
| Schedule | ||
| Not Available | Not Applicable | |
| Indication | ||
| Not Available | Not Applicable | |
| Pharmacology | ||
| Not Available | Not Applicable | |
| Mechanism Of Action | ||
| Not Available | Not Applicable | |
| Absorption | ||
| Not Available | Not Applicable | |
| Protein Binding | ||
| Not Available | Not Applicable | |
| Half Life | ||
| Not Available | Not Applicable | |
| Biotransformation | ||
| Not Available | Not Applicable | |
| Toxicity | ||
| Not Available | Not Applicable | |
| Dosage | ||
| Not Available | Not Applicable | |
| Patient Information | ||
| Not Available | Not Applicable | |
| Interactions | ||
| Not Available | Not Applicable | |
| Contraindications | ||
| Not Available | Not Applicable | |
| Targets | ||
| Not Available | Not Applicable |
Search summary:
Session ID: 9eed1bf30db94bbed0caa6967ad31528
Search Type: drug
Started at: 2009-12-10 04:40:56
Finished at: 2009-12-10 04:41:30
| Field | Result | Source |
|---|---|---|
| Name | ||
| Not Available | Not Applicable | |
| Drugbank ID | ||
| Not Available | Not Applicable | |
| Description | ||
| Not Available | Not Applicable | |
| Chemical Kingdom | ||
| Organic | BioSpider | |
| Chemical Class | ||
| Not Available | Not Applicable | |
| Chemical Species | ||
| alkyl aryl ether | Checkmol | |
| aromatic compound | Checkmol | |
| enol | Checkmol | |
| heterocyclic compound | Checkmol | |
| ketone | Checkmol | |
| lactam | Checkmol | |
| phenol or hydroxyhetarene | Checkmol | |
| tertiary aliphatic amine (trialkylamine) | Checkmol | |
| tertiary amine | Checkmol | |
| tertiary carboxylic acid amide | Checkmol | |
| Synonym | ||
| Not Available | Not Applicable | |
| Brand Mixture | ||
| Not Available | Not Applicable | |
| CAS | ||
| Not Available | Not Applicable | |
| InChI Identifier | ||
InChI=1/C31H34N2O6/c1-5-38-26-18-22(11-13-24(26)34)28-27(30(36)31 (37)33(28)16-15-32(3)4)29(35)23-12-14-25(20(2)17-23)39-19-21-9-7- 6-8-10-21/h6-14,17-18,28,34-35H,5,15-16,19H2,1-4H3/t28-/m0/s1 |
World Wide Molecular Matrix | |
| IUPAC | ||
| (5S)-1-(2-dimethylaminoethyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione | PubChem | |
| Chemical Formula | ||
| C31H34N2O6 | PubChem | |
| Chemical Structure | ||
 |
PubChem | |
| Average Molecular Weight (g/mol) | ||
| 530.611460 | BioSpider | |
| Monoisotopic Molecular Weight (g/mol) | ||
| 530.241690 | BioSpider | |
| SMILES (Isomeric) | ||
CCOC1=C(C=CC(=C1)[C@H]2C(=C(C3=CC(=C(C=C3)OCC4=CC=CC=C4)C)O)C(=O) C(=O)N2CCN(C)C)O |
PubChem | |
| SMILES (Canonical) | ||
C[C@H]1Cc2cc(ccc2O1)C(=O)C3=C(C(=O)N([C@@H]3c4ccc(c(c4)OC)O)CCc5c cccc5)O |
External | |
| Kegg Drug | ||
| Not Available | Not Applicable | |
| Kegg Compound | ||
| Not Available | Not Applicable | |
| Pubchem Compound ID | ||
| 1032936 | PubChem | |
| Pubchem Substance ID | ||
| Not Available | Not Applicable | |
| OMIM ID | ||
| Not Available | Not Applicable | |
| ChEBI | ||
| Not Available | Not Applicable | |
| BioCyc | ||
| Not Available | Not Applicable | |
| PharmGKB | ||
| Not Available | Not Applicable | |
| HET ID | ||
| Not Available | Not Applicable | |
| DPD ID | ||
| Not Available | Not Applicable | |
| Rxlist Link | ||
| Not Available | Not Applicable | |
| Wikipedia | ||
| Not Available | Not Applicable | |
| Pdr Health Link | ||
| Not Available | Not Applicable | |
| Melting Point | ||
| Not Available | Not Applicable | |
| State | ||
| Not Available | Not Applicable | |
| MSDS Link | ||
| Not Available | Not Applicable | |
| FDA Label | ||
| Not Available | Not Applicable | |
| Experimental Water Solubility | ||
| Not Available | Not Applicable | |
| Predicted Water Solubility | ||
| 0.0121 mg/mL [Predicted by ALOGPS] | Alogps | |
| Experimental LogP | ||
| Not Available | Not Applicable | |
| Predicted LogP | ||
| 4.37 [Predicted by ALOGPS] | Alogps | |
| pKa | ||
| Not Available | Not Applicable | |
| SDF File | ||
| 1260445275.sdf | Pubchem | |
| Mol File | ||
| 1260445269.mol | Molconvert | |
| Pdb File | ||
| 1260445277.pdb | Molconvert | |
| Mass Spec File | ||
| Not Available | Not Applicable | |
| Associated Disorder | ||
| Not Available | Not Applicable | |
| Pathway | ||
| Not Available | Not Applicable | |
| Category | ||
| Not Available | Not Applicable | |
| ATC Code | ||
| Not Available | Not Applicable | |
| AHFS Code | ||
| Not Available | Not Applicable | |
| Schedule | ||
| Not Available | Not Applicable | |
| Indication | ||
| Not Available | Not Applicable | |
| Pharmacology | ||
| Not Available | Not Applicable | |
| Mechanism Of Action | ||
| Not Available | Not Applicable | |
| Absorption | ||
| Not Available | Not Applicable | |
| Protein Binding | ||
| Not Available | Not Applicable | |
| Half Life | ||
| Not Available | Not Applicable | |
| Biotransformation | ||
| Not Available | Not Applicable | |
| Toxicity | ||
| Not Available | Not Applicable | |
| Dosage | ||
| Not Available | Not Applicable | |
| Patient Information | ||
| Not Available | Not Applicable | |
| Interactions | ||
| Not Available | Not Applicable | |
| Contraindications | ||
| Not Available | Not Applicable | |
| Targets | ||
| Not Available | Not Applicable |
Search summary:
Session ID: a7385c0fdc21ac7e438f0bd2bea7f9e0
Search Type: drug
Started at: 2009-12-10 04:41:30
Finished at: 2009-12-10 04:42:06
| Field | Result | Source |
|---|---|---|
| Name | ||
| Not Available | Not Applicable | |
| Drugbank ID | ||
| Not Available | Not Applicable | |
| Description | ||
| Not Available | Not Applicable | |
| Chemical Kingdom | ||
| Organic | BioSpider | |
| Chemical Class | ||
| Not Available | Not Applicable | |
| Chemical Species | ||
| aromatic compound | Checkmol | |
| heterocyclic compound | Checkmol | |
| oxo(het)arene | Checkmol | |
| tertiary carboxylic acid amide | Checkmol | |
| Synonym | ||
| Not Available | Not Applicable | |
| Brand Mixture | ||
| Not Available | Not Applicable | |
| CAS | ||
| Not Available | Not Applicable | |
| InChI Identifier | ||
InChI=1/C24H29NO4/c1-14-16-11-18-19(24(3,4)5)13-28-21(18)15(2)22( 16)29-23(27)17(14)12-20(26)25-9-7-6-8-10-25/h11,13H,6-10,12H2,1-5 H3 |
World Wide Molecular Matrix | |
| IUPAC | ||
| 3-tert-butyl-5,9-dimethyl-6-(2-oxo-2-piperidin-1-ylethyl)furo[3,2-g]chromen-7-one | PubChem | |
| Chemical Formula | ||
| C24H29NO4 | PubChem | |
| Chemical Structure | ||
 |
PubChem | |
| Average Molecular Weight (g/mol) | ||
| 395.491360 | BioSpider | |
| Monoisotopic Molecular Weight (g/mol) | ||
| 395.209660 | BioSpider | |
| SMILES (Isomeric) | ||
CC1=C(C(=O)OC2=C1C=C3C(=COC3=C2C)C(C)(C)C)CC(=O)N4CCCCC4 |
PubChem | |
| SMILES (Canonical) | ||
Cc1c(oc2c1cc3c(c(c(=O)oc3c2C)CC(=O)N4CCC(CC4)C(=O)[O-])C)C |
External | |
| Kegg Drug | ||
| Not Available | Not Applicable | |
| Kegg Compound | ||
| Not Available | Not Applicable | |
| Pubchem Compound ID | ||
| 16013697 | PubChem | |
| Pubchem Substance ID | ||
| 24391030 | Pubchem | |
| 37136517 | Pubchem | |
| 56487139 | Pubchem | |
| 71889123 | Pubchem | |
| 84298651 | Pubchem | |
| OMIM ID | ||
| Not Available | Not Applicable | |
| ChEBI | ||
| Not Available | Not Applicable | |
| BioCyc | ||
| Not Available | Not Applicable | |
| PharmGKB | ||
| Not Available | Not Applicable | |
| HET ID | ||
| Not Available | Not Applicable | |
| DPD ID | ||
| Not Available | Not Applicable | |
| Rxlist Link | ||
| Not Available | Not Applicable | |
| Wikipedia | ||
| Not Available | Not Applicable | |
| Pdr Health Link | ||
| Not Available | Not Applicable | |
| Melting Point | ||
| Not Available | Not Applicable | |
| State | ||
| Not Available | Not Applicable | |
| MSDS Link | ||
| Not Available | Not Applicable | |
| FDA Label | ||
| Not Available | Not Applicable | |
| Experimental Water Solubility | ||
| Not Available | Not Applicable | |
| Predicted Water Solubility | ||
| 0.00953 mg/mL [Predicted by ALOGPS] | Alogps | |
| Experimental LogP | ||
| Not Available | Not Applicable | |
| Predicted LogP | ||
| 5.46 [Predicted by ALOGPS] | Alogps | |
| pKa | ||
| Not Available | Not Applicable | |
| SDF File | ||
| 1260445313.sdf | Pubchem | |
| Mol File | ||
| 1260445306.mol | Molconvert | |
| Pdb File | ||
| 1260445316.pdb | Molconvert | |
| Mass Spec File | ||
| Not Available | Not Applicable | |
| Associated Disorder | ||
| Not Available | Not Applicable | |
| Pathway | ||
| Not Available | Not Applicable | |
| Category | ||
| Not Available | Not Applicable | |
| ATC Code | ||
| Not Available | Not Applicable | |
| AHFS Code | ||
| Not Available | Not Applicable | |
| Schedule | ||
| Not Available | Not Applicable | |
| Indication | ||
| Not Available | Not Applicable | |
| Pharmacology | ||
| Not Available | Not Applicable | |
| Mechanism Of Action | ||
| Not Available | Not Applicable | |
| Absorption | ||
| Not Available | Not Applicable | |
| Protein Binding | ||
| Not Available | Not Applicable | |
| Half Life | ||
| Not Available | Not Applicable | |
| Biotransformation | ||
| Not Available | Not Applicable | |
| Toxicity | ||
| Not Available | Not Applicable | |
| Dosage | ||
| Not Available | Not Applicable | |
| Patient Information | ||
| Not Available | Not Applicable | |
| Interactions | ||
| Not Available | Not Applicable | |
| Contraindications | ||
| Not Available | Not Applicable | |
| Targets | ||
| Not Available | Not Applicable |
Search summary:
Session ID: 8aa2d6b33a4b9dbc63ead764460300ff
Search Type: drug
Started at: 2009-12-10 04:42:07
Finished at: 2009-12-10 04:42:38
| Field | Result | Source |
|---|---|---|
| Name | ||
| Not Available | Not Applicable | |
| Drugbank ID | ||
| Not Available | Not Applicable | |
| Description | ||
| Not Available | Not Applicable | |
| Chemical Kingdom | ||
| Organic | BioSpider | |
| Chemical Class | ||
| Not Available | Not Applicable | |
| Chemical Species | ||
| aromatic compound | Checkmol | |
| aryl chloride | Checkmol | |
| cation | Checkmol | |
| heterocyclic compound | Checkmol | |
| oxo(het)arene | Checkmol | |
| Synonym | ||
| Not Available | Not Applicable | |
| Brand Mixture | ||
| Not Available | Not Applicable | |
| CAS | ||
| Not Available | Not Applicable | |
| InChI Identifier | ||
InChI=1/C22H22ClNO3/c1-4-18-13(2)19-9-16-11-24(10-15-6-5-7-17(23) 8-15)12-26-20(16)14(3)21(19)27-22(18)25/h5-9H,4,10-12H2,1-3H3/p+1 |
World Wide Molecular Matrix | |
| IUPAC | ||
| 3-[(3-chlorophenyl)methyl]-7-ethyl-6,10-dimethyl-3,4-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-3-ium-8-one | PubChem | |
| Chemical Formula | ||
| C22H23ClNO3+ | PubChem | |
| Chemical Structure | ||
 |
PubChem | |
| Average Molecular Weight (g/mol) | ||
| 384.875920 | PubChem | |
| Monoisotopic Molecular Weight (g/mol) | ||
| Not Available | Not Applicable | |
| SMILES (Isomeric) | ||
CCC1=C(C2=CC3=C(C(=C2OC1=O)C)OC[NH+](C3)CC4=CC(=CC=C4)Cl)C |
PubChem | |
| SMILES (Canonical) | ||
CCc1cc(=O)oc2c1ccc3c2C[NH+](CO3)Cc4cccc(c4)Cl |
External | |
| Kegg Drug | ||
| Not Available | Not Applicable | |
| Kegg Compound | ||
| Not Available | Not Applicable | |
| Pubchem Compound ID | ||
| 40513717 | PubChem | |
| Pubchem Substance ID | ||
| 71889109 | Pubchem | |
| OMIM ID | ||
| Not Available | Not Applicable | |
| ChEBI | ||
| Not Available | Not Applicable | |
| BioCyc | ||
| Not Available | Not Applicable | |
| PharmGKB | ||
| Not Available | Not Applicable | |
| HET ID | ||
| Not Available | Not Applicable | |
| DPD ID | ||
| Not Available | Not Applicable | |
| Rxlist Link | ||
| Not Available | Not Applicable | |
| Wikipedia | ||
| Not Available | Not Applicable | |
| Pdr Health Link | ||
| Not Available | Not Applicable | |
| Melting Point | ||
| Not Available | Not Applicable | |
| State | ||
| Not Available | Not Applicable | |
| MSDS Link | ||
| Not Available | Not Applicable | |
| FDA Label | ||
| Not Available | Not Applicable | |
| Experimental Water Solubility | ||
| Not Available | Not Applicable | |
| Predicted Water Solubility | ||
| 3.76e-05 mg/mL [Predicted by ALOGPS] | Alogps | |
| Experimental LogP | ||
| Not Available | Not Applicable | |
| Predicted LogP | ||
| 3.48 [Predicted by ALOGPS] | Alogps | |
| pKa | ||
| Not Available | Not Applicable | |
| SDF File | ||
| 1260445345.sdf | Pubchem | |
| Mol File | ||
| 1260445339.mol | Molconvert | |
| Pdb File | ||
| 1260445347.pdb | Molconvert | |
| Mass Spec File | ||
| Not Available | Not Applicable | |
| Associated Disorder | ||
| Not Available | Not Applicable | |
| Pathway | ||
| Not Available | Not Applicable | |
| Category | ||
| Not Available | Not Applicable | |
| ATC Code | ||
| Not Available | Not Applicable | |
| AHFS Code | ||
| Not Available | Not Applicable | |
| Schedule | ||
| Not Available | Not Applicable | |
| Indication | ||
| Not Available | Not Applicable | |
| Pharmacology | ||
| Not Available | Not Applicable | |
| Mechanism Of Action | ||
| Not Available | Not Applicable | |
| Absorption | ||
| Not Available | Not Applicable | |
| Protein Binding | ||
| Not Available | Not Applicable | |
| Half Life | ||
| Not Available | Not Applicable | |
| Biotransformation | ||
| Not Available | Not Applicable | |
| Toxicity | ||
| Not Available | Not Applicable | |
| Dosage | ||
| Not Available | Not Applicable | |
| Patient Information | ||
| Not Available | Not Applicable | |
| Interactions | ||
| Not Available | Not Applicable | |
| Contraindications | ||
| Not Available | Not Applicable | |
| Targets | ||
| Not Available | Not Applicable |