(3R,4S)-1-(4-Fluorophenyl)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-4-(4-hydroxyphenyl)azetidin-2-

Introduction

CAS No. :	163222-33-1	MDL No. :	MFCD00937872
Formula :	C24H21F2NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OLNTVTPDXPETLC-XPWALMASSA-N
M.W :	409.43	Pubchem ID :	150311
Synonyms :	SCH 58235;Ezetrol;Ezetimibe, Zetia, Ezetrol,	Chemical Name :	(3R,4S)-1-(4-Fluorophenyl)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-4-(4-hydroxyphenyl)azetidin-2-one

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.21
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	112.97
TPSA :	60.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.51
Log Po/w (XLOGP3) :	3.96
Log Po/w (WLOGP) :	4.7
Log Po/w (MLOGP) :	4.76
Log Po/w (SILICOS-IT) :	4.72
Consensus Log Po/w :	4.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.92
Solubility :	0.00491 mg/ml ; 0.000012 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.94
Solubility :	0.00474 mg/ml ; 0.0000116 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.21
Solubility :	0.0000255 mg/ml ; 0.0000000622 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.37

Signal Word:	Danger	Class:	9
Precautionary Statements:	P273-P301+P312+P330-P305+P351+P338-P314	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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