3,3-Diphenylpropanenitrile

Introduction

CAS No. :	2286-54-6	MDL No. :	MFCD00129747
Formula :	C15H13N	Boiling Point :	-
Linear Structure Formula :	(C6H5)2CHCH2CN	InChI Key :	INERKLNEVAZSCI-UHFFFAOYSA-N
M.W :	207.27	Pubchem ID :	75295
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	65.26
TPSA :	23.79 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) :	-5.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	3.33
Log Po/w (WLOGP) :	3.73
Log Po/w (MLOGP) :	3.52
Log Po/w (SILICOS-IT) :	3.94
Consensus Log Po/w :	3.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.58
Solubility :	0.0545 mg/ml ; 0.000263 mol/l
Class :	Soluble
Log S (Ali) :	-3.51
Solubility :	0.0646 mg/ml ; 0.000312 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.46
Solubility :	0.00072 mg/ml ; 0.00000348 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319	Packing Group:	N/A
GHS Pictogram:

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