Common name
1-phenylbutan-2-one
IUPAC name
1-phenylbutan-2-one
SMILES
O=C(Cc1ccccc1)CC
Common name
1-phenylbutan-2-one
IUPAC name
1-phenylbutan-2-one
SMILES
O=C(Cc1ccccc1)CC
INCHI
InChI=1S/C10H12O/c1-2-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
FORMULA
C10H12O
Common name
1-phenylbutan-2-one
IUPAC name
1-phenylbutan-2-one
Molecular weight
148.202
clogP
2.847
clogS
-2.765
Frequency
0.0003
HBond Acceptor
1
HBond Donor
0
Total PolarSurface Area
17.07
Number of Rings
1
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00218 | Methadone |
|
Analgesics; Analgesics, Opioid; Narcotics; Antitussive Agents; Nervous System; Drugs Used in Addictive Disorders; Opioids; Diphenylpropylamine Derivatives; Drugs Used in Opioid Dependence; 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; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Antiemetics Antagonists; Combined Inhibitors of CYP3A4 and P-glycoprotein; | For the treatment of dry cough, drug withdrawal syndrome, opioid type drug dependence, and pain. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4w57_ligand.mol2 | 4w57 | 0.8 | -7.90 | c1(ccccc1)CCCC | 11 |
| 186l_ligand.mol2 | 186l | 0.8 | -7.85 | c1(ccccc1)CCCC | 11 |
| 2r2w_ligand_2_3.mol2 | 2r2w | 0.766667 | -6.48 | c1ccc(cc1)CC=O | 9 |
| 3cwe_ligand_3_15.mol2 | 3cwe | 0.766667 | -5.87 | [C@@H](c1ccccc1)(C=O)C | 10 |
| 3cwe_ligand_2_6.mol2 | 3cwe | 0.766667 | -5.57 | C(c1ccccc1)C=O | 9 |
| 2xah_ligand_2_119.mol2 | 2xah | 0.727273 | -6.35 | C(CC=O)c1ccccc1 | 10 |
| 4q2k_ligand_2_5.mol2 | 4q2k | 0.727273 | -6.35 | c1(ccccc1)CCC=O | 10 |
248 ,
25
