Common name
cyclopropylmethanethiol
IUPAC name
cyclopropylmethanethiol
SMILES
C1(CC1)CS
Common name
cyclopropylmethanethiol
IUPAC name
cyclopropylmethanethiol
SMILES
C1(CC1)CS
INCHI
InChI=1S/C4H8S/c5-3-4-1-2-4/h4-5H,1-3H2
FORMULA
C4H8S
Common name
cyclopropylmethanethiol
IUPAC name
cyclopropylmethanethiol
Molecular weight
88.171
clogP
1.717
clogS
-0.893
Frequency
0.0003
HBond Acceptor
0
HBond Donor
1
Total PolarSurface Area
38.8
Number of Rings
1
Rotatable Bond
1
| 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 |
|---|---|---|---|---|---|
| 3m2u_ligand_3_74.mol2 | 3m2u | 0.888889 | -6.43 | CCCCS | 5 |
| 1cx9_ligand_4_10.mol2 | 1cx9 | 0.888889 | -6.31 | SCCCC | 5 |
| 1c9d_ligand_4_10.mol2 | 1c9d | 0.888889 | -6.27 | C(CCC)S | 5 |
| 1c8v_ligand_4_10.mol2 | 1c8v | 0.888889 | -6.25 | C(C)CCS | 5 |
| 2fj0_ligand_4_175.mol2 | 2fj0 | 0.888889 | -6.24 | CCCCS | 5 |
| 4zun_ligand_3_34.mol2 | 4zun | 0.888889 | -6.23 | C(S)CCC | 5 |
| 4wkc_ligand_3_25.mol2 | 4wkc | 0.888889 | -6.18 | C(CS)CC | 5 |
| 4f3c_ligand_3_25.mol2 | 4f3c | 0.888889 | -6.11 | C(CCC)S | 5 |
| 4ffs_ligand_3_25.mol2 | 4ffs | 0.888889 | -6.11 | C(C)CCS | 5 |
| 3dp9_ligand_3_25.mol2 | 3dp9 | 0.888889 | -6.05 | C(CCC)S | 5 |
121 ,
13
