Sodium methanesulfinate

Introduction

CAS No. :	20277-69-4	MDL No. :	MFCD00040392
Formula :	CH3NaO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LYPGDCWPTHTUDO-UHFFFAOYSA-M
M.W :	102.09	Pubchem ID :	2733271
Synonyms :

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	14.92
TPSA :	59.34 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 :	Yes
Log Kp (skin permeation) :	-7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-5.4
Log Po/w (XLOGP3) :	-0.54
Log Po/w (WLOGP) :	0.36
Log Po/w (MLOGP) :	-1.13
Log Po/w (SILICOS-IT) :	-0.6
Consensus Log Po/w :	-1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.13
Solubility :	75.2 mg/ml ; 0.737 mol/l
Class :	Very soluble
Log S (Ali) :	-0.24
Solubility :	59.2 mg/ml ; 0.579 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.41
Solubility :	262.0 mg/ml ; 2.56 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.07

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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