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

Introduction

CAS No. :	14070-51-0	MDL No. :	MFCD00274277
Formula :	C7H4ClNO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VKWMGUNWDFIWNW-UHFFFAOYSA-N
M.W :	217.63	Pubchem ID :	4586058
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 :	0.0
Molar Refractivity :	49.61
TPSA :	62.83 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) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	1.21
Log Po/w (WLOGP) :	1.68
Log Po/w (MLOGP) :	0.32
Log Po/w (SILICOS-IT) :	0.62
Consensus Log Po/w :	1.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	1.11 mg/ml ; 0.00509 mol/l
Class :	Soluble
Log S (Ali) :	-2.13
Solubility :	1.63 mg/ml ; 0.00748 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.44
Solubility :	0.785 mg/ml ; 0.00361 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.38

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P202-P201-P264-P280-P302+P352-P308+P313-P337+P313-P305+P351+P338-P362+P364-P332+P313-P405	UN#:	N/A
Hazard Statements:	H315-H319-H351	Packing Group:	N/A
GHS Pictogram:

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