IUPAC name
6-(dimethylamino)-4,4-diphenylheptan-3-one
SMILES
CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
Compound class
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;
Therapeutic area
For the treatment of dry cough, drug withdrawal syndrome, opioid type drug dependence, and pain.
Common name
Methadone
IUPAC name
6-(dimethylamino)-4,4-diphenylheptan-3-one
SMILES
CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
INCHI
InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3
FORMULA
C21H27NO
Common name
Methadone
IUPAC name
6-(dimethylamino)-4,4-diphenylheptan-3-one
Molecular weight
309.445
clogP
4.707
clogS
-5.126
HBond Acceptor
2
HBond Donor
0
Total Polar Surface Area
20.31
Number of Rings
2
Rotatable Bond
7
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00007 | propane |
|
C(C)C | 0.2412 |
| FDBF00067 | butane |
|
CCCC | 0.0680 |
| FDBF00098 | acetaldehyde |
|
CC=O | 0.0182 |
| FDBF00289 | N,N-dimethylethanamine |
|
C(C)N(C)C | 0.0299 |
| FDBF00737 | 2-phenylacetaldehyde |
|
O=CCc1ccccc1 | 0.0003 |
| FDBF00738 | butan-2-one |
|
O=C(C)CC | 0.0021 |
| FDBF00739 | N,N-dimethylpropan-2-amine |
|
N(C)(C)C(C)C | 0.0058 |
| FDBF00740 | (2S)-2-phenylpropanal |
|
O=CC(C)c1ccccc1 | 0.0003 |
| FDBF00743 | pentan-3-one |
|
O=C(CC)CC | 0.0003 |
