EDTA tetrasodium

Introduction

CAS No. :	64-02-8	MDL No. :	MFCD00150027
Formula :	C10H12N2Na4O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UEUXEKPTXMALOB-UHFFFAOYSA-J
M.W :	380.17	Pubchem ID :	6144
Synonyms :	EDTA tetrasodium	Chemical Name :	EDTA tetrasodium

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	11
Num. H-bond acceptors :	10.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.29
TPSA :	167.0 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) :	-12.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-49.43
Log Po/w (XLOGP3) :	-5.88
Log Po/w (WLOGP) :	-7.41
Log Po/w (MLOGP) :	-1.79
Log Po/w (SILICOS-IT) :	-2.44
Consensus Log Po/w :	-13.39

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	2.23
Solubility :	65100.0 mg/ml ; 171.0 mol/l
Class :	Highly soluble
Log S (Ali) :	3.04
Solubility :	420000.0 mg/ml ; 1110.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.53
Solubility :	12900.0 mg/ml ; 33.9 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.14

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P260-P264-P270-P271-P280-P301+P312+P330-P304+P340+P312-P305+P351+P338+P310-P314-P501	UN#:	N/A
Hazard Statements:	H302+H332-H318-H373	Packing Group:	N/A
GHS Pictogram:

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