Benzo[d]isothiazole-3(2H)-thione 1,1-dioxide

Introduction

CAS No. :	27148-03-4	MDL No. :	MFCD18451364
Formula :	C7H5NO2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BAVQVWLILLHJKA-UHFFFAOYSA-N
M.W :	199.25	Pubchem ID :	3035171
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.09
TPSA :	86.64 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.03
Log Po/w (XLOGP3) :	1.51
Log Po/w (WLOGP) :	1.35
Log Po/w (MLOGP) :	0.43
Log Po/w (SILICOS-IT) :	2.02
Consensus Log Po/w :	1.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.799 mg/ml ; 0.00401 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.23 mg/ml ; 0.00115 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.74
Solubility :	0.36 mg/ml ; 0.00181 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

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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