2-((Carboxymethyl)amino)-2-oxoacetic acid

Introduction

CAS No. :	5262-39-5	MDL No. :	MFCD00913253
Formula :	C4H5NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BIMZLRFONYSTPT-UHFFFAOYSA-N
M.W :	147.09	Pubchem ID :	3080614
Synonyms :	N-Oxaloglycine;NOG	Chemical Name :	2-((Carboxymethyl)amino)-2-oxoacetic acid

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	27.89
TPSA :	103.7 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) :	-7.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.17
Log Po/w (XLOGP3) :	-0.91
Log Po/w (WLOGP) :	-1.73
Log Po/w (MLOGP) :	-1.87
Log Po/w (SILICOS-IT) :	-1.56
Consensus Log Po/w :	-1.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.09
Solubility :	179.0 mg/ml ; 1.22 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.78
Solubility :	24.2 mg/ml ; 0.164 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.99
Solubility :	1430.0 mg/ml ; 9.73 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.3

Signal Word:	Danger	Class:	9
Precautionary Statements:	P260-P264-P273-P301+P312-P305+P351+P338-P314	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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