Sodium ferric ethylenediaminetetraacetate

Introduction

CAS No. :	15708-41-5	MDL No. :	MFCD00078215
Formula :	C10H12FeN2NaO8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	367.05	Pubchem ID :	-
Synonyms :	Ethylenediaminetetraacetic acid iron sodium	Chemical Name :	Sodium ferric ethylenediaminetetraacetate

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	11
Num. H-bond acceptors :	13.0
Num. H-bond donors :	3.0
Molar Refractivity :	64.44
TPSA :	194.69 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) :	-14.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-206.35
Log Po/w (XLOGP3) :	-7.3
Log Po/w (WLOGP) :	-7.61
Log Po/w (MLOGP) :	-4.05
Log Po/w (SILICOS-IT) :	-2.44
Consensus Log Po/w :	-45.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	2.87
Solubility :	315000.0 mg/ml ; 749.0 mol/l
Class :	Highly soluble
Log S (Ali) :	3.94
Solubility :	3630000.0 mg/ml ; 8620.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.53
Solubility :	14300.0 mg/ml ; 33.9 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.44

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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