2-Amino-3-methylbutanoic acid

Introduction

CAS No. :	516-06-3	MDL No. :	MFCD00004267
Formula :	C5H11NO2	Boiling Point :	-
Linear Structure Formula :	C3H7CHNH2CO2H	InChI Key :	-
M.W :	117.15	Pubchem ID :	-
Synonyms :		Chemical Name :	2-Amino-3-methylbutanoic acid

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	30.63
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) :	-8.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.03
Log Po/w (XLOGP3) :	-2.26
Log Po/w (WLOGP) :	0.05
Log Po/w (MLOGP) :	-2.2
Log Po/w (SILICOS-IT) :	-0.54
Consensus Log Po/w :	-0.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.99
Solubility :	1140.0 mg/ml ; 9.76 mol/l
Class :	Highly soluble
Log S (Ali) :	1.46
Solubility :	3410.0 mg/ml ; 29.1 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.29
Solubility :	227.0 mg/ml ; 1.94 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.19

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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