3,12-Bis(carboxymethyl)-6,9-dioxa-3,12-diazatetradecanedioic acid

Introduction

CAS No. :	67-42-5	MDL No. :	MFCD00004291
Formula :	C14H24N2O10	Boiling Point :	-
Linear Structure Formula :	(CH2OCH2CH2N(CH2C(O)OH)2)2	InChI Key :	DEFVIWRASFVYLL-UHFFFAOYSA-N
M.W :	380.35	Pubchem ID :	6207
Synonyms :	Egtazic Acid;NSC 615010;GEDTA;Ethylene Glycol Tetraacetic Acid;Ethylene Glycol bis(β-aminoethyl ether)-N,N,N′,N′-tetraacetic Acid	Chemical Name :	3,12-Bis(carboxymethyl)-6,9-dioxa-3,12-diazatetradecanedioic acid

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	17
Num. H-bond acceptors :	12.0
Num. H-bond donors :	4.0
Molar Refractivity :	84.46
TPSA :	174.14 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-13.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.77
Log Po/w (XLOGP3) :	-6.18
Log Po/w (WLOGP) :	-2.04
Log Po/w (MLOGP) :	-2.2
Log Po/w (SILICOS-IT) :	-1.63
Consensus Log Po/w :	-2.26

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	4.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	2.82
Solubility :	250000.0 mg/ml ; 657.0 mol/l
Class :	Highly soluble
Log S (Ali) :	3.2
Solubility :	610000.0 mg/ml ; 1600.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.48
Solubility :	1160.0 mg/ml ; 3.05 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.97

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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