25932-11-0 Sodium benzenesulfinate dihydrate

Introduction

CAS No. :	25932-11-0	MDL No. :	MFCD00149638
Formula :	C6H9NaO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MYXJYAIKMQJHIB-UHFFFAOYSA-M
M.W :	200.19	Pubchem ID :	23681562
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.86
TPSA :	77.8 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) :	-7.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-10.18
Log Po/w (XLOGP3) :	-0.32
Log Po/w (WLOGP) :	1.66
Log Po/w (MLOGP) :	-0.48
Log Po/w (SILICOS-IT) :	0.16
Consensus Log Po/w :	-1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.18
Solubility :	13.1 mg/ml ; 0.0655 mol/l
Class :	Very soluble
Log S (Ali) :	-0.85
Solubility :	28.1 mg/ml ; 0.14 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.81
Solubility :	3.07 mg/ml ; 0.0153 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.63

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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