Common name
2-thienylmethanol
IUPAC name
2-thienylmethanol
SMILES
C(O)c1sccc1
Common name
2-thienylmethanol
IUPAC name
2-thienylmethanol
SMILES
C(O)c1sccc1
INCHI
InChI=1S/C5H6OS/c6-4-5-2-1-3-7-5/h1-3,6H,4H2
FORMULA
C5H6OS
Common name
2-thienylmethanol
IUPAC name
2-thienylmethanol
Molecular weight
114.166
clogP
2.422
clogS
-0.985
Frequency
0.0007
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
48.47
Number of Rings
1
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00349 | Duloxetine |
|
Dopamine Agents; Analgesics; Antidepressive Agents; Nervous System; Antidepressants; Psychoanaleptics; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Serotonin and Noradrenaline Reuptake Inhibitors; CYP2D6 Inducers; CYP2D6 Inducers (strong); | For the acute and maintenance treatment of major depressive disorder (MDD), as well as acute management of generalized anxiety disorder. Also used for the management of neuropathic pain associated with diabetic peripheral neuropathy, and fibromyalgia. Has been used in the management of moderate to severe stress urinary incontinence (SUI) in women. |
| FDBD01185 | Tiotropium |
|
Bronchodilator Agents; Parasympatholytics; Cholinergic Antagonists; Respiratory System; Drugs for Obstructive Airway Diseases; Adrenergics, Inhalants; Anticholinergics; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | Used in the management of chronic obstructive pulmonary disease (COPD). |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mm6_ligand_2_12.mol2 | 4mm6 | 1 | -5.81 | c1(sccc1)CO | 7 |
| 4pov_ligand_1_0.mol2 | 4pov | 0.8 | -6.39 | c1sc(c(c1)C)CO | 8 |
| 4pop_ligand_1_0.mol2 | 4pop | 0.8 | -6.37 | c1sc(c(c1)C)CO | 8 |
| 4mm6_ligand_3_16.mol2 | 4mm6 | 0.780488 | -6.22 | c1(sccc1)[C@@H](O)C | 8 |
| 2hdq_ligand.mol2 | 2hdq | 0.761905 | -6.43 | O=C(O)c1sccc1 | 9 |
| 4mm6_ligand_4_10.mol2 | 4mm6 | 0.653061 | -6.45 | c1(sccc1)[C@@H](O)CC | 9 |
| 4tmr_ligand_frag_0.mol2 | 4tmr | 0.627451 | -5.76 | O=C(OC)c1cccs1 | 9 |
| 3ee2_ligand_frag_1.mol2 | 3ee2 | 0.536585 | -5.92 | C(=O)c1cccs1 | 7 |
| 4eop_ligand_2_3.mol2 | 4eop | 0.52381 | -5.85 | [NH3+]Cc1cccs1 | 7 |
| 4x48_ligand_frag_0.mol2 | 4x48 | 0.52381 | -5.81 | c1ccc(s1)C#N | 7 |
127 ,
13
