2-Amino-2-methylbutanenitrile

Introduction

CAS No. :	4475-95-0	MDL No. :	MFCD09813645
Formula :	C5H10N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JCLSEQJEXYHVTC-UHFFFAOYSA-N
M.W :	98.15	Pubchem ID :	15576830
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	28.64
TPSA :	49.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.37
Log Po/w (XLOGP3) :	0.19
Log Po/w (WLOGP) :	0.64
Log Po/w (MLOGP) :	0.08
Log Po/w (SILICOS-IT) :	-0.07
Consensus Log Po/w :	0.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.5
Solubility :	30.9 mg/ml ; 0.315 mol/l
Class :	Very soluble
Log S (Ali) :	-0.79
Solubility :	15.8 mg/ml ; 0.161 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.75
Solubility :	17.3 mg/ml ; 0.177 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	2735
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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