Common name
pentan-3-one
IUPAC name
pentan-3-one
SMILES
O=C(CC)CC
Common name
pentan-3-one
IUPAC name
pentan-3-one
SMILES
O=C(CC)CC
INCHI
InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3
FORMULA
C5H10O
Common name
pentan-3-one
IUPAC name
pentan-3-one
Molecular weight
86.132
clogP
1.006
clogS
-1.307
Frequency
0.0003
HBond Acceptor
1
HBond Donor
0
Total PolarSurface Area
17.07
Number of Rings
0
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 |
|---|---|---|---|---|---|
| 2wuf_ligand_3_6.mol2 | 2wuf | 1 | -6.14 | CCC(=O)CC | 6 |
| 4k43_ligand_4_671.mol2 | 4k43 | 1 | -5.91 | CC(C)C(=O)CC | 7 |
| 4k43_ligand_3_244.mol2 | 4k43 | 1 | -5.64 | C(C)C(=O)CC | 6 |
| 4k42_ligand_3_540.mol2 | 4k42 | 1 | -5.63 | C(C)C(=O)CC | 6 |
| 2qi7_ligand_3_91.mol2 | 2qi7 | 1 | -5.62 | C(C)C(=O)CC | 6 |
| 2ntf_ligand_4_315.mol2 | 2ntf | 0.875 | -6.36 | C(CC(=O)C)C | 6 |
| 3arr_ligand_3_0.mol2 | 3arr | 0.875 | -6.16 | CC(=O)CCC | 6 |
| 3as2_ligand_3_31.mol2 | 3as2 | 0.875 | -6.14 | C(=O)(C)CCC | 6 |
116 ,
12
