3-(Methyl(phenyl)amino)propanenitrile

Introduction

CAS No. :	94-34-8	MDL No. :	MFCD00019856
Formula :	C10H12N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IXXLKTZOCSRXEM-UHFFFAOYSA-N
M.W :	160.22	Pubchem ID :	66748
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.01
TPSA :	27.03 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) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	1.73
Log Po/w (WLOGP) :	2.04
Log Po/w (MLOGP) :	1.74
Log Po/w (SILICOS-IT) :	1.59
Consensus Log Po/w :	1.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	1.29 mg/ml ; 0.00803 mol/l
Class :	Soluble
Log S (Ali) :	-1.91
Solubility :	1.95 mg/ml ; 0.0122 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.0
Solubility :	0.158 mg/ml ; 0.000989 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.19

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H312	Packing Group:
GHS Pictogram:

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