Common name
2-(hydroxysulfanylmethyl)-3-methyl-pyridine
IUPAC name
2-(hydroxysulfanylmethyl)-3-methyl-pyridine
SMILES
n1c(c(ccc1)C)CSO
Common name
2-(hydroxysulfanylmethyl)-3-methyl-pyridine
IUPAC name
2-(hydroxysulfanylmethyl)-3-methyl-pyridine
SMILES
n1c(c(ccc1)C)CSO
INCHI
InChI=1S/C7H9NOS/c1-6-3-2-4-8-7(6)5-10-9/h2-4,9H,5H2,1H3
FORMULA
C7H9NOS
Common name
2-(hydroxysulfanylmethyl)-3-methyl-pyridine
IUPAC name
2-(hydroxysulfanylmethyl)-3-methyl-pyridine
Molecular weight
155.217
clogP
1.729
clogS
-1.883
Frequency
0.0007
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
58.42
Number of Rings
1
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00323 | Lansoprazole |
|
Enzyme Inhibitors; Anti-Ulcer Agents; Proton Pump Inhibitors; Anti-Infective Agents; Alimentary Tract and Metabolism; Drugs for Peptic Ulcer and Gastro-Oesophageal Reflux Disease (Gord); Drugs for Acid Related Disorders; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | For the treatment of acid-reflux disorders (GERD), peptic ulcer disease, H. pylori eradication, and prevention of gastroinetestinal bleeds with NSAID use. |
| FDBD00978 | Rabeprazole |
|
Enzyme Inhibitors; Anti-Ulcer Agents; Proton Pump Inhibitors; Alimentary Tract and Metabolism; Musculo-Skeletal System; Drugs for Peptic Ulcer and Gastro-Oesophageal Reflux Disease (Gord); Drugs for Acid Related Disorders; Antiinflammatory and Antirheumatic Products, Non-Steroids; Antiinflammatory and Antirheumatic Products; Antiinflammatory Preparations, Non-Steroids for Topical Use; Topical Products for Joint and Muscular Pain; Butylpyrazolidines; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | For the treatment of acid-reflux disorders (GERD), peptic ulcer disease, H. pylori eradication, and prevention of gastroinetestinal bleeds with NSAID use. |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2wot_ligand_frag_5.mol2 | 2wot | 0.607143 | -6.78 | c1cc(c(nc1)C)C | 8 |
| 4k5y_ligand_frag_2.mol2 | 4k5y | 0.568966 | -6.76 | c1(ccc(nc1)C)C | 8 |
113 ,
12
