Sodium 3-oxo-3H-benzo[d]isothiazol-2-ide 1,1-dioxide xhydrate

Introduction

CAS No. :	82385-42-0	MDL No. :	MFCD00151213
Formula :	C7H6NNaO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	223.18	Pubchem ID :	-
Synonyms :		Chemical Name :	Sodium 3-oxo-3H-benzo[d]isothiazol-2-ide 1,1-dioxide xhydrate

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.8
TPSA :	68.82 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) :	-7.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-9.13
Log Po/w (XLOGP3) :	0.44
Log Po/w (WLOGP) :	1.54
Log Po/w (MLOGP) :	0.37
Log Po/w (SILICOS-IT) :	0.56
Consensus Log Po/w :	-1.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	3.39 mg/ml ; 0.0152 mol/l
Class :	Very soluble
Log S (Ali) :	-1.45
Solubility :	7.86 mg/ml ; 0.0352 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.54
Solubility :	0.651 mg/ml ; 0.00292 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

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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