CETIRIZINE HYDROCHLORIDE

Search structure
Trade Names:
Synonyms:
Status: Approved (1995)
Entry Type: Small molecule
Molecule Category: Salt
UNII: 64O047KTOA
Parent Compound: CETIRIZINE

Structure
InChI Key CUSPGNDCPOVPBA-UHFFFAOYSA-N
Smile Cl.O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChI
InChI=1S/C21H25ClN2O3.ClH/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);1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H27Cl3N2O3
Molecular Weight 461.82
AlogP 3.15
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 53.01
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 27.0

Pharmacology

Action Mechanism of Action Reference
ANTAGONIST Histamine H1 receptor antagonist FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 77

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Rhinitis, Allergic, Seasonal 4 D006255 ClinicalTrials
Hypersensitivity 1 D006967 ClinicalTrials
Prostatitis 0 D011472 ClinicalTrials

Related Entries

Scaffolds

Parent
Mixture

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
Injury, poisoning and procedural complications
22.7
General disorders and administration site conditions
19.14
Nervous system disorders
11.4
Psychiatric disorders
10.15
Skin and subcutaneous tissue disorders
6.68
Gastrointestinal disorders
4.7
Respiratory, thoracic and mediastinal disorders
4.09
Immune system disorders
3.83
Cardiac disorders
2.8
Vascular disorders
2.56

Cross References

Resources Reference
ChEBI 3562
ChEMBL CHEMBL1607273
EPA CompTox DTXSID2044268
FDA SRS 64O047KTOA
Guide to Pharmacology 1222
KEGG C07778
PubChem 55182
SureChEMBL SCHEMBL41107
ZINC ZINC19364230
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