cetirizine
C₂₁H₂₅ClN₂O₃·388.900 g/mol·CID 2678
IUPAC: 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid
Also known as: 83881-51-0, Cetirizina, Virlix, Cetryn, Ziptek (+14 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
388.900g/mol
Exact Mass
388.155370Da
Monoisotopic Mass
388.155370Da
XLogP
1.7
Polar Surface Area
53.0Ų
Complexity
443
Formal Charge
0
H-Bond Donors
1
H-Bond Acceptors
5
Rotatable Bonds
8
Heavy Atoms
27
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 388.9 g/mol
MW ≤ 500
✓ 1.7
LogP ≤ 5
✓ 1
H-bond donors ≤ 5
✓ 5
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
GHS Hazard Classification
Warning
Hazards
H302Harmful if swallowed
Source: PubChem GHS Classification. Always consult the SDS for handling.
Chemical IdentifiersSMILES · InChI
InChI
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)