2-((Diphenylmethylene)amino)acetonitrile

Introduction

CAS No. :	70591-20-7	MDL No. :	MFCD00009970
Formula :	C15H12N2	Boiling Point :	-
Linear Structure Formula :	NCCH2NC(C6H5)2	InChI Key :	VRLJFRODHVSTIK-UHFFFAOYSA-N
M.W :	220.27	Pubchem ID :	612957
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.94
TPSA :	36.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	2.93
Log Po/w (WLOGP) :	3.05
Log Po/w (MLOGP) :	2.51
Log Po/w (SILICOS-IT) :	3.94
Consensus Log Po/w :	2.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.38
Solubility :	0.0927 mg/ml ; 0.000421 mol/l
Class :	Soluble
Log S (Ali) :	-3.35
Solubility :	0.0982 mg/ml ; 0.000446 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.5
Solubility :	0.000689 mg/ml ; 0.00000313 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

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

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