2-(2-(4-((4-Chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)acetic acid dihydrochloride

Introduction

CAS No. :	83881-52-1	MDL No. :	MFCD00941428
Formula :	C21H27Cl3N2O3	Boiling Point :	-
Linear Structure Formula :	(C6H4Cl)(C6H5)CH(C4H8N2)CH2CH2OCH2COOH·2HCl	InChI Key :	PGLIUCLTXOYQMV-UHFFFAOYSA-N
M.W :	461.81	Pubchem ID :	55182
Synonyms :	P071;Cetirizine (hydrochloride);UCB-P 071;Cetirizine DiHCl;Cetirizine dihydrochloride	Chemical Name :	2-(2-(4-((4-Chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)acetic acid dihydrochloride

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	127.66
TPSA :	53.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.3
Log Po/w (WLOGP) :	3.67
Log Po/w (MLOGP) :	2.77
Log Po/w (SILICOS-IT) :	3.35
Consensus Log Po/w :	2.62

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.56
Solubility :	0.0127 mg/ml ; 0.0000275 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.09
Solubility :	0.0376 mg/ml ; 0.0000815 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.62
Solubility :	0.00111 mg/ml ; 0.0000024 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.34

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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