2-Amino-3-methylsuccinic acid

Introduction

CAS No. :	6667-60-3	MDL No. :	MFCD00037770
Formula :	C5H9NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LXRUAYBIUSUULX-UHFFFAOYSA-N
M.W :	147.13	Pubchem ID :	852
Synonyms :		Chemical Name :	2-Amino-3-methylsuccinic acid

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	32.4
TPSA :	100.62 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) :	-9.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.13
Log Po/w (XLOGP3) :	-3.3
Log Po/w (WLOGP) :	-0.88
Log Po/w (MLOGP) :	-3.18
Log Po/w (SILICOS-IT) :	-1.35
Consensus Log Po/w :	-1.72

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	1.52
Solubility :	4930.0 mg/ml ; 33.5 mol/l
Class :	Highly soluble
Log S (Ali) :	1.76
Solubility :	8470.0 mg/ml ; 57.6 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.27
Solubility :	2730.0 mg/ml ; 18.5 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

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:

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