Sodium hydroxymethanesulfinate

Introduction

CAS No. :	149-44-0	MDL No. :	MFCD00040426
Formula :	CH3NaO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XWGJFPHUCFXLBL-UHFFFAOYSA-M
M.W :	118.09	Pubchem ID :	23689980
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	16.08
TPSA :	79.57 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) :	-7.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-15.76
Log Po/w (XLOGP3) :	-1.19
Log Po/w (WLOGP) :	-0.32
Log Po/w (MLOGP) :	-2.01
Log Po/w (SILICOS-IT) :	-0.65
Consensus Log Po/w :	-3.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.24
Solubility :	207.0 mg/ml ; 1.75 mol/l
Class :	Highly soluble
Log S (Ali) :	0.01
Solubility :	122.0 mg/ml ; 1.03 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.93
Solubility :	1010.0 mg/ml ; 8.57 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.03

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P201-P202-P281-P308+P313-P405-P501	UN#:	N/A
Hazard Statements:	H341	Packing Group:	N/A
GHS Pictogram:

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