Benzo[d]isothiazol-3(2H)-one 1,1-dioxide compound with 1-methyl-1H-imidazole (1:1)

Introduction

CAS No. :	482333-74-4	MDL No. :	MFCD31657257
Formula :	C11H11N3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DMSNKRPEUQVMNF-UHFFFAOYSA-N
M.W :	265.29	Pubchem ID :	9813926
Synonyms :	SMI	Chemical Name :	Benzo[d]isothiazol-3(2H)-one 1,1-dioxide compound with 1-methyl-1H-imidazole (1:1)

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.09
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.21
TPSA :	89.44 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 :	Yes
Log Kp (skin permeation) :	-7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	0.92
Log Po/w (WLOGP) :	1.24
Log Po/w (MLOGP) :	-0.2
Log Po/w (SILICOS-IT) :	0.56
Consensus Log Po/w :	0.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.52
Solubility :	0.807 mg/ml ; 0.00304 mol/l
Class :	Soluble
Log S (Ali) :	-2.38
Solubility :	1.1 mg/ml ; 0.00413 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.54
Solubility :	0.774 mg/ml ; 0.00292 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.48

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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