2-Amino-2-methylpropanoic acid

Introduction

CAS No. :	62-57-7	MDL No. :	MFCD00008049
Formula :	C4H9NO2	Boiling Point :	-
Linear Structure Formula :	(CH3)2C(NH2)COOH	InChI Key :	FUOOLUPWFVMBKG-UHFFFAOYSA-N
M.W :	103.12	Pubchem ID :	6119
Synonyms :	α-Aminoisobutanoic acid;H-Aib-OH;2-Methylalanine;α,α-Dimethylglycine;NSC 16590	Chemical Name :	2-Amino-2-methylpropanoic acid

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	25.86
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) :	-8.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.7
Log Po/w (XLOGP3) :	-2.81
Log Po/w (WLOGP) :	-0.19
Log Po/w (MLOGP) :	-2.61
Log Po/w (SILICOS-IT) :	-0.89
Consensus Log Po/w :	-1.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.36
Solubility :	2350.0 mg/ml ; 22.7 mol/l
Class :	Highly soluble
Log S (Ali) :	2.04
Solubility :	11200.0 mg/ml ; 108.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.36
Solubility :	234.0 mg/ml ; 2.27 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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