3-Aminopropanenitrile

Introduction

CAS No. :	151-18-8	MDL No. :
Formula :	C3H6N2	Boiling Point :	-
Linear Structure Formula :	H2NCH2CH2CN	InChI Key :	AGSPXMVUFBBBMO-UHFFFAOYSA-N
M.W :	70.09	Pubchem ID :	1647
Synonyms :	BAPN	Chemical Name :	3-Aminopropanenitrile

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	18.99
TPSA :	49.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.78
Log Po/w (XLOGP3) :	-1.02
Log Po/w (WLOGP) :	-0.14
Log Po/w (MLOGP) :	-0.78
Log Po/w (SILICOS-IT) :	-0.48
Consensus Log Po/w :	-0.33

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.43
Solubility :	190.0 mg/ml ; 2.72 mol/l
Class :	Highly soluble
Log S (Ali) :	0.46
Solubility :	203.0 mg/ml ; 2.89 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.27
Solubility :	37.5 mg/ml ; 0.535 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.32

Signal Word:	Danger	Class:	8
Precautionary Statements:	P201-P202-P260-P264-P270-P271-P281-P305+P351+P338-P330-P331-P363-P370+P378-P403+P233-P501	UN#:	2735
Hazard Statements:	H227-H302-H314-H361	Packing Group:	Ⅲ
GHS Pictogram:

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