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

Introduction

CAS No. :	22952-24-5	MDL No. :	MFCD00110677
Formula :	C7H4N2O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HZZFBUZSKAVIOV-UHFFFAOYSA-N
M.W :	228.18	Pubchem ID :	100187
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.54
TPSA :	117.44 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) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.2
Log Po/w (XLOGP3) :	0.74
Log Po/w (WLOGP) :	0.73
Log Po/w (MLOGP) :	-1.39
Log Po/w (SILICOS-IT) :	-1.58
Consensus Log Po/w :	-0.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.95
Solubility :	2.55 mg/ml ; 0.0112 mol/l
Class :	Very soluble
Log S (Ali) :	-2.79
Solubility :	0.374 mg/ml ; 0.00164 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.92
Solubility :	2.72 mg/ml ; 0.0119 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.44

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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