(S)-3-Aminobutanoic acid hydrochloride

Introduction

CAS No. :	58610-41-6	MDL No. :	MFCD01862873
Formula :	C4H10ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UHYVVUABAWKTJJ-DFWYDOINSA-N
M.W :	139.58	Pubchem ID :	2761505
Synonyms :	L-beta-Homoalanine hydrochloride	Chemical Name :	(S)-3-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) :	-8.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-2.26
Log Po/w (WLOGP) :	0.61
Log Po/w (MLOGP) :	0.01
Log Po/w (SILICOS-IT) :	-0.73
Consensus Log Po/w :	-0.47

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.85
Solubility :	989.0 mg/ml ; 7.09 mol/l
Class :	Highly soluble
Log S (Ali) :	1.46
Solubility :	4070.0 mg/ml ; 29.1 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 :	1.31

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine