IUPAC name
4-(diethylamino)but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILES
CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1
Compound class
Muscarinic Antagonists; Parasympatholytics; Cholinergic Antagonists; Antispasmodics; Muscle Relaxants, Genitourinary; Genito Urinary System and Sex Hormones; Drugs for Urinary Frequency and Incontinence; Urological Agents; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C8 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors;
Therapeutic area
For the treatment of overactive bladder.
Common name
Oxybutynin
IUPAC name
4-(diethylamino)but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILES
CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1
INCHI
InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
FORMULA
C22H31NO3
Common name
Oxybutynin
IUPAC name
4-(diethylamino)but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate
Molecular weight
357.486
clogP
4.005
clogS
-4.008
HBond Acceptor
4
HBond Donor
1
Total Polar Surface Area
49.77
Number of Rings
2
Rotatable Bond
10
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00040 | ethanamine |
|
CCN | 0.0677 |
| FDBF00068 | N-methylethanamine |
|
N(CC)C | 0.0429 |
| FDBF00105 | methyl formate |
|
O(C=O)C | 0.0323 |
| FDBF00294 | N-ethyl-N-methyl-ethanamine |
|
C(C)N(CC)C | 0.0134 |
| FDBF00392 | methyl (2R)-2-cyclohexyl-2-hydroxy-acetate |
|
C1(CCCCC1)C(O)C(=O)OC | 0.0010 |
| FDBF00394 | cyclohexylmethanol |
|
C1(CCCCC1)CO | 0.0021 |
| FDBF02358 | prop-2-ynyl formate |
|
O(C=O)CC#C | 0.0010 |
| FDBF02359 | but-2-ynyl formate |
|
O(C=O)CC#CC | 0.0003 |
| FDBF02361 | N-ethylprop-2-yn-1-amine |
|
N(CC)CC#C | 0.0003 |
