2-Amino-2-oxoacetic acid

Introduction

CAS No. :	471-47-6	MDL No. :	MFCD00008006
Formula :	C2H3NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SOWBFZRMHSNYGE-UHFFFAOYSA-N
M.W :	89.05	Pubchem ID :	974
Synonyms :		Chemical Name :	2-Amino-2-oxoacetic acid

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	16.41
TPSA :	80.39 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) :	-7.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.29
Log Po/w (XLOGP3) :	-0.9
Log Po/w (WLOGP) :	-1.44
Log Po/w (MLOGP) :	-1.92
Log Po/w (SILICOS-IT) :	-1.21
Consensus Log Po/w :	-1.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.24
Solubility :	155.0 mg/ml ; 1.74 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.31
Solubility :	44.1 mg/ml ; 0.495 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	1.26
Solubility :	1610.0 mg/ml ; 18.0 mol/l
Class :	Soluble

Medicinal Chemistry

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

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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