Tetrasodium Ethylenediaminetetraacetate Tetrahydrate

Introduction

CAS No. :	13235-36-4	MDL No. :	MFCD00150027
Formula :	C10H20N2Na4O12	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	452.23	Pubchem ID :	-
Synonyms :	Ethylenediaminetetraacetic acid tetrasodium tetrahydrate	Chemical Name :	Tetrasodium Ethylenediaminetetraacetate Tetrahydrate

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	11
Num. H-bond acceptors :	14.0
Num. H-bond donors :	4.0
Molar Refractivity :	67.49
TPSA :	203.92 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) :	-14.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-52.2
Log Po/w (XLOGP3) :	-7.78
Log Po/w (WLOGP) :	-7.67
Log Po/w (MLOGP) :	-4.8
Log Po/w (SILICOS-IT) :	-2.44
Consensus Log Po/w :	-14.98

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	2.98
Solubility :	435000.0 mg/ml ; 963.0 mol/l
Class :	Highly soluble
Log S (Ali) :	4.24
Solubility :	7860000.0 mg/ml ; 17400.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.53
Solubility :	15300.0 mg/ml ; 33.9 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.57

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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