(S)-cetirizine
C₂₁H₂₅ClN₂O₃·388.900 g/mol·CID 150716
IUPAC: 2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid
Also known as: Dextrocetirizine, (+)-cetirizine, Cetirizine, (S)-, V57G6B5I8Z, UNII-V57G6B5I8Z (+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
1
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
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)/t21-/m0/s1
Isomers8 compounds with formula C₂₁H₂₅ClN₂O₃
2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid
CID 2678 · 388.9 g/mol
2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid
CID 1549000 · 388.9 g/mol
4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid
CID 164522 · 388.9 g/mol
methyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate;hydrochloride
CID 168978 · 388.9 g/mol
4-[4-[(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid
CID 2350 · 388.9 g/mol
8-hydroxy-5-[1-hydroxy-2-[3-(2-methylphenyl)propylamino]ethyl]-1H-quinolin-2-one;hydrochloride
CID 164614248 · 388.9 g/mol
8-hydroxy-5-[1-hydroxy-2-[3-(3-methylphenyl)propylamino]ethyl]-1H-quinolin-2-one;hydrochloride
CID 164623432 · 388.9 g/mol
8-hydroxy-5-[1-hydroxy-2-[3-(4-methylphenyl)propylamino]ethyl]-1H-quinolin-2-one;hydrochloride
CID 164623582 · 388.9 g/mol