2-Aminobutanenitrile hydrochloride

Introduction

CAS No. :	93554-80-4	MDL No. :	MFCD11858092
Formula :	C4H9ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OJGHKZQRNGOMQR-UHFFFAOYSA-N
M.W :	120.58	Pubchem ID :	13352436
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.76
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 :	Yes
Log Kp (skin permeation) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.8
Log Po/w (WLOGP) :	1.05
Log Po/w (MLOGP) :	0.08
Log Po/w (SILICOS-IT) :	-0.3
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) :	-1.03
Solubility :	11.4 mg/ml ; 0.0943 mol/l
Class :	Very soluble
Log S (Ali) :	-1.43
Solubility :	4.51 mg/ml ; 0.0374 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.34
Solubility :	55.5 mg/ml ; 0.46 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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