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

General Information of Drug (ID: DR2269)
Drug Name
Cetirizine
Synonyms
Cetiderm; Cetiderm (TN); Cetirizin; Cetirizina; Cetirizina [Spanish]; Cetirizine (INN); Cetirizine [INN:BAN]; Cetirizinum; Cetirizinum [Latin]; Cetrizine Hcl; Cetryn; Hitrizin Film Tablet; Reactine (TN); Virlix; Ziptek; Zirtek; Zyrlex; Zyrtec (TN); (2-(4-((4-Chlorophenyl)phenylmethyl)-1-piperazinyl)ethoxy)acetic acid; (2-{4-[(4-Chloro-phenyl)-phenyl-methyl]-piperazin-1-yl}-ethoxy)-acetic acid; (2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid; 2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid; 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid; P-071; Setir; [(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethyl)oxy]acetic acid
Indication Allergy [ICD11: 4A80] Approved [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 388.9 Topological Polar Surface Area 53
Heavy Atom Count 27 Rotatable Bond Count 8
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 5
Cross-matching ID
PubChem CID
2678
PubChem SID
9980 ; 853774 ; 5658851 ; 7978899 ; 8151737 ; 11466531 ; 11467651 ; 11486082 ; 11501857 ; 14756386 ; 29221835 ; 46508368 ; 47359454 ; 47583265 ; 47953980 ; 48179259 ; 48403972 ; 48415747 ; 49698526 ; 49846704 ; 49861380 ; 50112918 ; 50112919 ; 50112920 ; 50276923 ; 51091966 ; 57321395 ; 57581408 ; 81041207 ; 85209379 ; 85788875 ; 90341832 ; 92290962 ; 92721266 ; 93624540 ; 103266652 ; 104170194 ; 104301286 ; 108136263 ; 117611598 ; 117843325 ; 121362416 ; 124526347 ; 125324646 ; 125339821 ; 125544920 ; 125822846 ; 126525325 ; 126582564 ; 126619301
ChEBI ID
ChEBI:3561
CAS Number
83881-51-0
TTD Drug ID
D0DK8V
Formula
C21H25ClN2O3
Canonical SMILES
C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
InChI
1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
InChIKey
ZKLPARSLTMPFCP-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
Unclear DM009999 N. A. Oxidation - O-Dealkylation . [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR000608 Cetirizine . Oxidation - O-Dealkylation Unclear [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Unclear metabolic mechanism (DME-unclear) DME1251 Bacteroides fragilis Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1254 Bacteroides thetaiotaomicron Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1256 Bacteroides sartorii Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1357 Alistipes indistinctus Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1363 Bacteroides cellulosilyticus Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1364 Bacteroides coprophilus Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1365 Bacteroides dorei Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1366 Bacteroides eggerthii Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1367 Bacteroides finegoldii Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1375 Bacteroides intestinalis Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1377 Bacteroides pectinophilus Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1379 Bacteroides stercoris Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1384 Bacteroides vulgatus Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1385 Bacteroides xylanisolvens Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1393 Blautia hansenii Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1431 Holdemanella biformis Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1439 Marvinbryantia formatexigens Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1445 Parabacteroides distasonis Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1449 Prevotella copri Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1462 Salmonella enterica Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1467 Subdoligranulum variabile Not Available Not Available [2]
⏷ Show the Full List of 21  DME(s)
References
1 Cetirizine was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 Mapping human microbiome drug metabolism by gut bacteria and their genes. Nature. 2019 Jun;570(7762):462-467.
3 DrugBank(Pharmacology-Metabolism)Cetirizine

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