2,2'-((2-Amino-2-oxoethyl)azanediyl)diacetic acid

Introduction

CAS No. :	26239-55-4	MDL No. :	MFCD00008031
Formula :	C6H10N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QZTKDVCDBIDYMD-UHFFFAOYSA-N
M.W :	190.15	Pubchem ID :	117765
Synonyms :		Chemical Name :	2,2'-((2-Amino-2-oxoethyl)azanediyl)diacetic acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	4.0
Molar Refractivity :	42.56
TPSA :	121.92 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) :	-9.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.08
Log Po/w (XLOGP3) :	-3.14
Log Po/w (WLOGP) :	-1.01
Log Po/w (MLOGP) :	-1.48
Log Po/w (SILICOS-IT) :	-1.76
Consensus Log Po/w :	-1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.36
Solubility :	4310.0 mg/ml ; 22.7 mol/l
Class :	Highly soluble
Log S (Ali) :	1.15
Solubility :	2670.0 mg/ml ; 14.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.3
Solubility :	3790.0 mg/ml ; 20.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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