Common name
(1R)-1-phenylpropane-1-thiol
IUPAC name
(1R)-1-phenylpropane-1-thiol
SMILES
CCC(S)c1ccccc1
Common name
(1R)-1-phenylpropane-1-thiol
IUPAC name
(1R)-1-phenylpropane-1-thiol
SMILES
CCC(S)c1ccccc1
INCHI
InChI=1S/C9H12S/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3/t9-/m1/s1
FORMULA
C9H12S
Common name
(1R)-1-phenylpropane-1-thiol
IUPAC name
(1R)-1-phenylpropane-1-thiol
Molecular weight
152.257
clogP
2.940
clogS
-2.574
Frequency
0.0003
HBond Acceptor
0
HBond Donor
1
Total PolarSurface Area
38.8
Number of Rings
1
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00344 | Montelukast |
|
Anti-Asthmatic Agents; Anti-Arrhythmia Agents; Respiratory System; Drugs for Obstructive Airway Diseases; Leukotriene Receptor Antagonists; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP2A6 Inhibitors; CYP2A6 Inhibitors (strong); CYP2A6 Inhibitors (moderate); CYP2A6 Inducers; CYP2A6 Inducers (strong); CYP3A4 Inhibitors; | For the treatment of asthma. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2x2r_ligand_3_15.mol2 | 2x2r | 1 | -7.18 | c1(ccccc1)[C@H](CC)S | 10 |
| 2x2r_ligand_3_0.mol2 | 2x2r | 1 | -7.08 | C(C)[C@@H](S)c1ccccc1 | 10 |
| 184l_ligand.mol2 | 184l | 0.724138 | -7.92 | c1(ccccc1)CC(C)C | 11 |
| 4w55_ligand.mol2 | 4w55 | 0.724138 | -7.78 | CCCc1ccccc1 | 10 |
| 2p1c_ligand_3_83.mol2 | 2p1c | 0.724138 | -7.52 | CCCc1ccccc1 | 9 |
| 5akl_ligand_3_6.mol2 | 5akl | 0.724138 | -7.35 | C(Cc1ccccc1)C | 9 |
| 4gid_ligand_3_281.mol2 | 4gid | 0.724138 | -7.29 | CCCc1ccccc1 | 9 |
224 ,
23
