Common name
pentanal
IUPAC name
pentanal
SMILES
O=CCCCC
Common name
pentanal
IUPAC name
pentanal
SMILES
O=CCCCC
INCHI
InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3
FORMULA
C5H10O
Common name
pentanal
IUPAC name
pentanal
Molecular weight
86.132
clogP
1.160
clogS
-1.324
Frequency
0.0003
HBond Acceptor
1
HBond Donor
0
Total PolarSurface Area
17.07
Number of Rings
0
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 |
|---|---|---|---|---|---|
| 2gh6_ligand_4_121.mol2 | 2gh6 | 1 | -6.23 | C(CCC)C=O | 6 |
| 2ntf_ligand_4_295.mol2 | 2ntf | 1 | -6.07 | C(CC=O)CC | 6 |
| 1gt4_ligand_3_55.mol2 | 1gt4 | 1 | -5.99 | CCCCC=O | 6 |
| 1gvk_ligand_2_27.mol2 | 1gvk | 1 | -5.99 | [C@@H](C)(CC=O)CC | 7 |
| 1tbz_ligand_4_315.mol2 | 1tbz | 1 | -5.79 | CCCCC=O | 6 |
| 3e0p_ligand_4_2574.mol2 | 3e0p | 1 | -5.77 | C(C=O)CCC | 6 |
| 1a5g_ligand_4_595.mol2 | 1a5g | 1 | -5.76 | CCCCC=O | 6 |
| 1a61_ligand_4_198.mol2 | 1a61 | 1 | -5.68 | CCCCC=O | 6 |
145 ,
15
