(3R,4S)-4-(4-(Benzyloxy)phenyl)-1-(4-fluorophenyl)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)azetidi

Introduction

CAS No. :	163222-32-0	MDL No. :	MFCD00937870
Formula :	C31H27F2NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KEYVFYMGVLFXQK-DYIKCSJPSA-N
M.W :	499.55	Pubchem ID :	10577302
Synonyms :

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.19
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	141.93
TPSA :	49.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.41
Log Po/w (XLOGP3) :	5.78
Log Po/w (WLOGP) :	6.42
Log Po/w (MLOGP) :	5.91
Log Po/w (SILICOS-IT) :	6.71
Consensus Log Po/w :	5.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.46
Solubility :	0.000171 mg/ml ; 0.000000343 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.59
Solubility :	0.000127 mg/ml ; 0.000000255 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.35
Solubility :	0.0000000223 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.97

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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