Sodium Nitroferricyanide(III) Dihydrate

Introduction

CAS No. :	13755-38-9	MDL No. :	MFCD00149192
Formula :	C5H4FeN6Na2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XRKMNJXYOFSTBE-UHFFFAOYSA-N
M.W :	297.95	Pubchem ID :	11953895
Synonyms :	Sodium nitroprusside dihydrate;Sodium Nitroferricyanide(III) Dihydrate	Chemical Name :	Sodium Nitroferricyanide(III) Dihydrate

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	9.0
Num. H-bond donors :	2.0
Molar Refractivity :	36.57
TPSA :	161.2 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-8.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-1.17
Log Po/w (WLOGP) :	-0.15
Log Po/w (MLOGP) :	-5.31
Log Po/w (SILICOS-IT) :	-4.21
Consensus Log Po/w :	-2.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.95
Solubility :	33.4 mg/ml ; 0.112 mol/l
Class :	Very soluble
Log S (Ali) :	-1.72
Solubility :	5.65 mg/ml ; 0.019 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.63
Solubility :	70.0 mg/ml ; 0.235 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	5.03

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310+P330-P405-P501	UN#:	3288
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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