6-Bromobenzo[d]isothiazol-3(2H)-one 1,1-dioxide

Introduction

CAS No. :	62473-92-1	MDL No. :	MFCD03789731
Formula :	C7H4BrNO3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CNDPIUXFHSMKMG-UHFFFAOYSA-N
M.W :	262.08	Pubchem ID :	10540996
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.42
TPSA :	71.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.92
Log Po/w (XLOGP3) :	1.6
Log Po/w (WLOGP) :	1.58
Log Po/w (MLOGP) :	0.74
Log Po/w (SILICOS-IT) :	1.23
Consensus Log Po/w :	1.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.81
Solubility :	0.402 mg/ml ; 0.00153 mol/l
Class :	Soluble
Log S (Ali) :	-2.72
Solubility :	0.505 mg/ml ; 0.00193 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.39
Solubility :	0.107 mg/ml ; 0.000407 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.37

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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