Menadione sodium bisulfite

Introduction

CAS No. :	130-37-0	MDL No. :	MFCD00051456
Formula :	C11H9NaO5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XDPFHGWVCTXHDX-UHFFFAOYSA-M
M.W :	276.24	Pubchem ID :	23665888
Synonyms :	Menadione sodium bisulfite;Vitamin K3 sodium bisulfite	Chemical Name :	Menadione sodium bisulfite

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.25
TPSA :	99.72 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-12.25
Log Po/w (XLOGP3) :	0.87
Log Po/w (WLOGP) :	1.84
Log Po/w (MLOGP) :	0.19
Log Po/w (SILICOS-IT) :	1.02
Consensus Log Po/w :	-1.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.28
Solubility :	1.44 mg/ml ; 0.00523 mol/l
Class :	Soluble
Log S (Ali) :	-2.55
Solubility :	0.782 mg/ml ; 0.00283 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.02
Solubility :	0.267 mg/ml ; 0.000966 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.12

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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