cetirizine

Ligand id: 1222

Name: cetirizine

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 53.01
Molecular weight 388.16
XLogP 4.21
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Approved drug? Yes (source: FDA (1995))
IUPAC Name
2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid
International Nonproprietary Names
INN number INN
5520 cetirizine
Synonyms
Reactine®
Zyrtec®
Database Links
BindingDB Ligand 22890
CAS Registry No. 83881-51-0
ChEBI CHEBI:3561
ChEMBL Ligand CHEMBL1000
DrugBank Ligand DB00341
Human Metabolome Database HMDB05032
PharmGKB Drug PA448905
PubChem CID 2678
Search Google for chemical match using the InChIKey ZKLPARSLTMPFCP-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ZKLPARSLTMPFCP
Search PubMed clinical trials cetirizine
Search PubMed titles cetirizine
Search PubMed titles/abstracts cetirizine
Wikipedia Cetirizine
Comments
The approved drug cetirizine is a racemic mixture of two enantiomers, (S)-cetirizine and (R)-cetirizine, each of which are listed on Guide to PHARMACOLOGY with activity data. The structure shown here does not specify stereochemistry and represents the mixture.