2-(Benzylamino)acetonitrile

Introduction

CAS No. :	3010-05-7	MDL No. :	MFCD00597541
Formula :	C9H10N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	COCONHAJXGRUOC-UHFFFAOYSA-N
M.W :	146.19	Pubchem ID :	242212
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.57
TPSA :	35.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.63
Log Po/w (XLOGP3) :	1.08
Log Po/w (WLOGP) :	1.15
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	1.68
Consensus Log Po/w :	1.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.63
Solubility :	3.41 mg/ml ; 0.0233 mol/l
Class :	Very soluble
Log S (Ali) :	-1.42
Solubility :	5.51 mg/ml ; 0.0377 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.32
Solubility :	0.0696 mg/ml ; 0.000476 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P271-P280-P301+P330+P331-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	2735
Hazard Statements:	H302-H312-H332-H314	Packing Group:	Ⅲ
GHS Pictogram:

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