2-(4-(1-Hydroxy-4-(4-(hydroxydiphenylmethyl)piperidin-1-yl)butyl)phenyl)-2-methylpropanoic acid hydr

Introduction

CAS No. :	153439-40-8	MDL No. :	MFCD00865710
Formula :	C32H40ClNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RRJFVPUCXDGFJB-UHFFFAOYSA-N
M.W :	538.12	Pubchem ID :	63002
Synonyms :	MDL-16455 hydrochloride;Terfenadine carboxylate hydrochloride;Fexofenadine (hydrochloride);MDL 16455A;Fexofenadine hydrochloride	Chemical Name :	2-(4-(1-Hydroxy-4-(4-(hydroxydiphenylmethyl)piperidin-1-yl)butyl)phenyl)-2-methylpropanoic acid hydrochloride

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.41
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	158.56
TPSA :	81.0 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.81
Log Po/w (WLOGP) :	5.5
Log Po/w (MLOGP) :	4.04
Log Po/w (SILICOS-IT) :	5.65
Consensus Log Po/w :	3.8

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.27
Solubility :	0.00291 mg/ml ; 0.00000541 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.21
Solubility :	0.00335 mg/ml ; 0.00000623 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.1
Solubility :	0.00000424 mg/ml ; 0.0000000079 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.4

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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