Common name
(2S)-2-phenylpropanal
IUPAC name
(2S)-2-phenylpropanal
SMILES
O=CC(C)c1ccccc1
Common name
(2S)-2-phenylpropanal
IUPAC name
(2S)-2-phenylpropanal
SMILES
O=CC(C)c1ccccc1
INCHI
InChI=1S/C9H10O/c1-8(7-10)9-5-3-2-4-6-9/h2-8H,1H3/t8-/m1/s1
FORMULA
C9H10O
Common name
(2S)-2-phenylpropanal
IUPAC name
(2S)-2-phenylpropanal
Molecular weight
134.175
clogP
2.488
clogS
-1.991
Frequency
0.0003
HBond Acceptor
1
HBond Donor
0
Total PolarSurface Area
17.07
Number of Rings
1
Rotatable Bond
2
| 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 |
|---|---|---|---|---|---|
| 2r2w_ligand_2_3.mol2 | 2r2w | 1 | -6.48 | c1ccc(cc1)CC=O | 9 |
| 3cwe_ligand_3_15.mol2 | 3cwe | 1 | -5.87 | [C@@H](c1ccccc1)(C=O)C | 10 |
| 3cwe_ligand_2_6.mol2 | 3cwe | 1 | -5.57 | C(c1ccccc1)C=O | 9 |
| 2pj2_ligand_2_0.mol2 | 2pj2 | 0.766667 | -7.46 | C[C@H](C(=O)O)c1ccccc1 | 11 |
| 2pj8_ligand_2_33.mol2 | 2pj8 | 0.766667 | -7.45 | c1(ccccc1)[C@H](C)C(=O)O | 11 |
| 2pj9_ligand_2_25.mol2 | 2pj9 | 0.766667 | -7.38 | C[C@@H](c1ccccc1)C(=O)O | 11 |
| 2piy_ligand_2_52.mol2 | 2piy | 0.766667 | -7.37 | C[C@H](C(=O)O)c1ccccc1 | 11 |
| 2pj6_ligand_2_42.mol2 | 2pj6 | 0.766667 | -7.34 | [C@@H](C(=O)O)(c1ccccc1)C | 11 |
| 4rs0_ligand_1_2.mol2 | 4rs0 | 0.766667 | -7.34 | c1(ccccc1)[C@@H](C(=O)O)C | 11 |
| 2pj7_ligand_2_25.mol2 | 2pj7 | 0.766667 | -7.33 | c1(ccccc1)[C@@H](C(=O)O)C | 11 |
100 ,
11
