2,2'-(Methylazanediyl)diacetic acid

Introduction

CAS No. :	4408-64-4	MDL No. :	MFCD00004284
Formula :	C5H9NO4	Boiling Point :	-
Linear Structure Formula :	(HOCOCH2)2NCH3	InChI Key :	XWSGEVNYFYKXCP-UHFFFAOYSA-N
M.W :	147.13	Pubchem ID :	20441
Synonyms :		Chemical Name :	2,2'-(Methylazanediyl)diacetic acid

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	32.59
TPSA :	77.84 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) :	-9.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.79
Log Po/w (XLOGP3) :	-3.32
Log Po/w (WLOGP) :	-0.91
Log Po/w (MLOGP) :	-0.96
Log Po/w (SILICOS-IT) :	-1.39
Consensus Log Po/w :	-1.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.6
Solubility :	5900.0 mg/ml ; 40.1 mol/l
Class :	Highly soluble
Log S (Ali) :	2.26
Solubility :	26700.0 mg/ml ; 182.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.86
Solubility :	1070.0 mg/ml ; 7.24 mol/l
Class :	Soluble

Medicinal Chemistry

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

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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