3-Aminobut-2-enenitrile

Introduction

CAS No. :	1118-61-2	MDL No. :	MFCD00008071
Formula :	C4H6N2	Boiling Point :	No data available
Linear Structure Formula :	CH3C(NH2)CHCN	InChI Key :	-
M.W :	82.10	Pubchem ID :	-
Synonyms :		Chemical Name :	3-Aminobut-2-enenitrile

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	23.32
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) :	-6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.02
Log Po/w (XLOGP3) :	-0.08
Log Po/w (WLOGP) :	0.37
Log Po/w (MLOGP) :	-0.43
Log Po/w (SILICOS-IT) :	-0.47
Consensus Log Po/w :	0.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.3
Solubility :	41.3 mg/ml ; 0.503 mol/l
Class :	Very soluble
Log S (Ali) :	-0.51
Solubility :	25.1 mg/ml ; 0.306 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.03
Solubility :	88.0 mg/ml ; 1.07 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.56

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P272-P280-P301+P312+P330-P302+P352+P312-P333+P313-P405-P501	UN#:	3439
Hazard Statements:	H302-H311-H317	Packing Group:	Ⅲ
GHS Pictogram:

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