3-(Methylamino)propanenitrile

Introduction

CAS No. :	693-05-0	MDL No. :	MFCD00001954
Formula :	C4H8N2	Boiling Point :	-
Linear Structure Formula :	HN(CH3)C2H4CN	InChI Key :	UNIJBMUBHBAUET-UHFFFAOYSA-N
M.W :	84.12	Pubchem ID :	69656
Synonyms :		Chemical Name :	3-(Methylamino)propanenitrile

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	23.89
TPSA :	35.82 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) :	-7.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	-0.51
Log Po/w (WLOGP) :	0.12
Log Po/w (MLOGP) :	-0.33
Log Po/w (SILICOS-IT) :	-0.06
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) :	0.09
Solubility :	104.0 mg/ml ; 1.24 mol/l
Class :	Highly soluble
Log S (Ali) :	0.23
Solubility :	141.0 mg/ml ; 1.68 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.1
Solubility :	6.62 mg/ml ; 0.0787 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.23

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P271-P264-P280-P312-P337+P313-P305+P351+P338-P362+P364-P332+P313-P302+P352+P312-P304+P340+P312-P501	UN#:	N/A
Hazard Statements:	H312+H332-H303-H315-H319	Packing Group:	N/A
GHS Pictogram:

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