Sodium ethanesulfinate

Introduction

CAS No. :	20035-08-9	MDL No. :	MFCD06659476
Formula :	C2H5NaO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UWIVVFQECQYHOB-UHFFFAOYSA-M
M.W :	116.11	Pubchem ID :	22986214
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	19.73
TPSA :	59.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-4.41
Log Po/w (XLOGP3) :	-0.23
Log Po/w (WLOGP) :	0.75
Log Po/w (MLOGP) :	-0.49
Log Po/w (SILICOS-IT) :	-0.96
Consensus Log Po/w :	-1.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.35
Solubility :	52.0 mg/ml ; 0.448 mol/l
Class :	Very soluble
Log S (Ali) :	-0.56
Solubility :	32.1 mg/ml ; 0.276 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.03
Solubility :	110.0 mg/ml ; 0.944 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.96

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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