1-Benzhydrylazetidine-3-carbonitrile

Introduction

CAS No. :	36476-86-5	MDL No. :	MFCD00158910
Formula :	C17H16N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IXMOEAHDRKNAAG-UHFFFAOYSA-N
M.W :	248.32	Pubchem ID :	2779290
Synonyms :		Chemical Name :	1-Benzhydrylazetidine-3-carbonitrile

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	79.57
TPSA :	27.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	2.95
Log Po/w (WLOGP) :	2.53
Log Po/w (MLOGP) :	2.69
Log Po/w (SILICOS-IT) :	3.28
Consensus Log Po/w :	2.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.51
Solubility :	0.0772 mg/ml ; 0.000311 mol/l
Class :	Soluble
Log S (Ali) :	-3.18
Solubility :	0.164 mg/ml ; 0.000661 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.99
Solubility :	0.00254 mg/ml ; 0.0000102 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.4

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338-P304+P340-P405-P501	UN#:	N/A
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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