3-Methoxybenzo[d]isothiazole 1,1-dioxide

Introduction

CAS No. :	18712-14-6	MDL No. :	MFCD00486244
Formula :	C8H7NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LGFRHWQFYVQIFJ-UHFFFAOYSA-N
M.W :	197.21	Pubchem ID :	568666
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.48
TPSA :	64.11 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	0.76
Log Po/w (WLOGP) :	1.48
Log Po/w (MLOGP) :	1.13
Log Po/w (SILICOS-IT) :	1.48
Consensus Log Po/w :	1.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	3.01 mg/ml ; 0.0152 mol/l
Class :	Very soluble
Log S (Ali) :	-1.69
Solubility :	4.06 mg/ml ; 0.0206 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.76
Solubility :	0.343 mg/ml ; 0.00174 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.19

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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