(S)-2-Aminobutanoic acid hydrochloride

Introduction

CAS No. :	5959-29-5	MDL No. :	MFCD02092984
Formula :	C4H10ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AMMBUJFMJOQABC-DFWYDOINSA-N
M.W :	139.58	Pubchem ID :	15556546
Synonyms :		Chemical Name :	(S)-2-Aminobutanoic acid hydrochloride

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	32.79
TPSA :	63.32 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) :	-8.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-1.73
Log Po/w (WLOGP) :	0.61
Log Po/w (MLOGP) :	-2.2
Log Po/w (SILICOS-IT) :	-0.73
Consensus Log Po/w :	-0.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.52
Solubility :	458.0 mg/ml ; 3.28 mol/l
Class :	Highly soluble
Log S (Ali) :	0.91
Solubility :	1150.0 mg/ml ; 8.21 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.34
Solubility :	304.0 mg/ml ; 2.18 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.25

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

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