(R)-3-Aminobutanoic acid

Introduction

CAS No. :	3775-73-3	MDL No. :	MFCD00211284
Formula :	C4H9NO2	Boiling Point :	-
Linear Structure Formula :	CH3CHNH2CH2CO2H	InChI Key :	OQEBBZSWEGYTPG-GSVOUGTGSA-N
M.W :	103.12	Pubchem ID :	5706670
Synonyms :		Chemical Name :	(R)-3-Aminobutanoic acid

Physicochemical Properties

Num. heavy atoms :	7
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 :	25.82
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) :	-9.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.75
Log Po/w (XLOGP3) :	-3.06
Log Po/w (WLOGP) :	-0.19
Log Po/w (MLOGP) :	-0.39
Log Po/w (SILICOS-IT) :	-0.73
Consensus Log Po/w :	-0.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.58
Solubility :	3920.0 mg/ml ; 38.1 mol/l
Class :	Highly soluble
Log S (Ali) :	2.29
Solubility :	20300.0 mg/ml ; 197.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.34
Solubility :	225.0 mg/ml ; 2.18 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.18

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

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