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

Introduction

CAS No. :	130018-87-0	MDL No. :	MFCD07366507
Formula :	C21H27Cl3N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PGLIUCLTXOYQMV-GHVWMZMZSA-N
M.W :	461.81	Pubchem ID :	9955977
Synonyms :	(R)-Cetirizine dihydrochloride;(R)-Cetirizine (hydrochloride);Xyzal;Xusal;UCB 28556;(-)-Cetirizine;Levocetirizine;(-)-Cetirizine Dihydrochloride;Xyzal Dihydrochloride;Levocetirizine dihydrochloride	Chemical Name :	(R)-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:	Danger	Class:	9
Precautionary Statements:	P260-P264-P270-P273-P280-P301+P312+P330-P304+P312-P305+P351+P338-P314-P337+P313-P391-P501	UN#:	3077
Hazard Statements:	H302-H319-H332-H372-H400	Packing Group:	Ⅲ
GHS Pictogram:

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