Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR3289)
Drug Name
(S)-oxybutynin
Synonyms .
Indication Urinary incontinence [ICD11: MF50] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 357.5 Topological Polar Surface Area 49.8
Heavy Atom Count 26 Rotatable Bond Count 8
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
206530
ChEBI ID
CHEBI:51329
CAS Number
119618-22-3
TTD Drug ID
D0E0AS
Formula
C22H31NO3
Canonical SMILES
CCN(CC)CC#CCOC(=O)[C@](C1CCCCC1)(C2=CC=CC=C2)O
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/t22-/m1/s1
InChIKey
XIQVNETUBQGFHX-JOCHJYFZSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
(S)-oxybutynin M1,2,3 DM019679 N. A. Unclear - Unclear 1 [3]
CHMA DM001118
97700
Unclear - Unclear 1 [3]
Oxy-DE DM001117
133577
Unclear - Unclear 1 [3]
Oxy-NO DM015231
168892
Unclear - Unclear 1 [3]
(S)-oxybutynin M4,M5 DM019677 N. A. Unclear - Unclear 2 [3]
(S)-oxybutynin M6 DM015921
15516897
Unclear - Unclear 2 [3]
Oxy-EK DM019678 N. A. Unclear - Unclear 2 [3]
Oxy-HA DM019675 N. A. Unclear - Unclear 2 [3]
Oxy-HA-Glu DM019676 N. A. Unclear - Unclear 3 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR012383 (S)-oxybutynin Oxy-DE Unclear - Unclear Unclear [3]
MR012388 (S)-oxybutynin Oxy-NO Unclear - Unclear CYP3A4 [3]
MR012390 (S)-oxybutynin (S)-oxybutynin M1,2,3 Unclear - Unclear Unclear [3]
MR012392 (S)-oxybutynin CHMA Unclear - Unclear Unclear [3]
MR012391 (S)-oxybutynin M1,2,3 (S)-oxybutynin M4,M5 Unclear - Unclear Unclear [3]
MR012384 Oxy-DE Oxy-HA Unclear - Unclear Unclear [3]
MR012386 Oxy-DE (S)-oxybutynin M6 Unclear - Unclear Unclear [3]
MR012387 Oxy-DE (S)-oxybutynin M4,M5 Unclear - Unclear Unclear [3]
MR012389 Oxy-NO Oxy-EK Unclear - Unclear Unclear [3]
MR012385 Oxy-HA Oxy-HA-Glu Unclear - Unclear Unclear [3]
⏷ Show the Full List of 10 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
References
1 A phase 2, randomized, double-blind, efficacy and safety study of oxybutynin vaginal ring for alleviation of overactive bladder symptoms in women. J Urol. 2014 Apr;191(4):1014-21.
2 A Population Pharmacokinetic Model of (R)- and (S-) Oxybutynin and Its Active Metabolites After Oral and Intravesical Administration to Healthy Volunteers
3 New insights in the metabolism of oxybutynin: evidence of N-oxidation of propargylamine moiety and rearrangement to enaminoketone

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