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

General Information of Drug (ID: DR0587)
Drug Name
Epinastine
Synonyms
Elestat; Epinastina; Epinastina [Spanish]; Epinastine (INN); Epinastine [INN]; Epinastinum; Epinastinum [Latin]; Purivist (TN); Relestat; WAL 80; WAL 801; WAL-80 Cl; epinastine; (+-)-Epinastine; 1H-Dibenz(c,f)imidazo(1,5-a)azepin-3-amino, 9,13b-dihydro-; 3-Amino-9,13b-dihydro-1H-dibenz(c,f)imidazo(1,5-a)azepine; 3-Amino-9,13b-dihydro-1H-dibenz[c,f]imidazo[1,5-a]azepine; 5HDI847257; 79UN26Y71B; 80012-43-7; 9,13b-dihydro-1H-dibenzo[c,f]imidazo[1,5-a]azepin-3-amine; C16H15N3; CHEBI:51032; CHEMBL1106; UNII-5HDI847257; UNII-79UN26Y71B
Indication Conjunctivitis [ICD11: 9A60] Approved [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 249.31 Topological Polar Surface Area 41.6
Heavy Atom Count 19 Rotatable Bond Count 0
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 1
Cross-matching ID
PubChem CID
3241
PubChem SID
5173366 ; 8152057 ; 14847686 ; 29217549 ; 29222382 ; 46509056 ; 50065222 ; 50111706 ; 56464356 ; 57321677 ; 75376315 ; 81041126 ; 85209437 ; 85286058 ; 90340676 ; 92714612 ; 96024596 ; 103305708 ; 104022599 ; 104302939 ; 118313772 ; 125357916 ; 126629485 ; 126655288 ; 126684289 ; 129584096 ; 134338331 ; 135026263 ; 136912969 ; 137101854 ; 142087407 ; 152034622 ; 152253736 ; 160964094 ; 162176284 ; 164814672 ; 178103751 ; 179148544 ; 196106483 ; 206246277 ; 210279785 ; 210282108 ; 221672861 ; 223381334 ; 223435039 ; 223681981 ; 224278905 ; 226408729 ; 251912269 ; 251916574
ChEBI ID
ChEBI:51037
CAS Number
80012-43-7
TTD Drug ID
D0DV3O
Formula
C16H15N3
Canonical SMILES
C1C2C3=CC=CC=C3CC4=CC=CC=C4N2C(=N1)N
InChI
1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18)
InChIKey
WHWZLSFABNNENI-UHFFFAOYSA-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
9,13b-dehydroepinastine DM001917
71306707
Unclear 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR000908 Epinastine 9,13b-dehydroepinastine Unclear CYP3A4 ... [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2B6 (CYP2B6) DME0020 Homo sapiens
CP2B6_HUMAN
1.14.14.1
[2]
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
References
1 Epinastine was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 Metabolism of epinastine, a histamine H1 receptor antagonist, in human liver microsomes in comparison with that of terfenadine. Res Commun Mol Pathol Pharmacol. 1997 Dec;98(3):273-92.
3 Simultaneous measurement of epinastine and its metabolite, 9,13b-dehydroepinastine, in human plasma by a newly developed ultra-performance liquid chromatography-tandem mass spectrometry and its application to pharmacokinetic studies Biomed Chromatogr. 2020 Sep;34(9):e4848. doi: 10.1002/bmc.4848.

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