4-Aminobutyric acid

Introduction

CAS No. :	56-12-2	MDL No. :	MFCD00008226
Formula :	C4H9NO2	Boiling Point :	-
Linear Structure Formula :	H2N(CH2)3CO2H	InChI Key :	BTCSSZJGUNDROE-UHFFFAOYSA-N
M.W :	103.12	Pubchem ID :	119
Synonyms :	4-Aminobutyric acid;GABA;Mielomade;Mielogen;DF 468;Aminalon;Piperidic acid;Gamma-aminobutyric acid;4-Aminobutanoic acid	Chemical Name :	4-Aminobutyric acid

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	3
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) :	-9.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.72
Log Po/w (XLOGP3) :	-3.17
Log Po/w (WLOGP) :	-0.19
Log Po/w (MLOGP) :	-0.39
Log Po/w (SILICOS-IT) :	-0.56
Consensus Log Po/w :	-0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.72
Solubility :	5360.0 mg/ml ; 52.0 mol/l
Class :	Highly soluble
Log S (Ali) :	2.41
Solubility :	26400.0 mg/ml ; 256.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.04
Solubility :	95.1 mg/ml ; 0.923 mol/l
Class :	Soluble

Medicinal Chemistry

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

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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