Sodium benzenesulfinate

Introduction

CAS No. :	873-55-2	MDL No. :	MFCD00013135
Formula :	C6H5NaO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CHLCPTJLUJHDBO-UHFFFAOYSA-M
M.W :	164.16	Pubchem ID :	2723840
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.76
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 :	No
Log Kp (skin permeation) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-5.47
Log Po/w (XLOGP3) :	0.63
Log Po/w (WLOGP) :	1.79
Log Po/w (MLOGP) :	1.25
Log Po/w (SILICOS-IT) :	0.16
Consensus Log Po/w :	-0.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.63
Solubility :	3.82 mg/ml ; 0.0233 mol/l
Class :	Very soluble
Log S (Ali) :	-1.45
Solubility :	5.81 mg/ml ; 0.0354 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.81
Solubility :	2.52 mg/ml ; 0.0153 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.45

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

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