2-(2-Aminoacetamido)acetic acid

Introduction

CAS No. :	556-50-3	MDL No. :	MFCD00008130
Formula :	C4H8N2O3	Boiling Point :	-
Linear Structure Formula :	O2CCH2NHC(O)CH2NH3	InChI Key :	YMAWOPBAYDPSLA-UHFFFAOYSA-N
M.W :	132.12	Pubchem ID :	11163
Synonyms :		Chemical Name :	2-(2-Aminoacetamido)acetic acid

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	28.82
TPSA :	92.42 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) :	-9.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.1
Log Po/w (XLOGP3) :	-2.92
Log Po/w (WLOGP) :	-1.85
Log Po/w (MLOGP) :	-1.78
Log Po/w (SILICOS-IT) :	-1.49
Consensus Log Po/w :	-1.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.44
Solubility :	3680.0 mg/ml ; 27.8 mol/l
Class :	Highly soluble
Log S (Ali) :	1.54
Solubility :	4560.0 mg/ml ; 34.5 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.33
Solubility :	282.0 mg/ml ; 2.14 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.17

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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