Benzo[b]thiophene-3(2H)-one 1,1-Dioxide

Introduction

CAS No. :	1127-35-1	MDL No. :	MFCD00159164
Formula :	C8H6O3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LXCYNALXWGQUIK-UHFFFAOYSA-N
M.W :	182.20	Pubchem ID :	70780
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.81
TPSA :	59.59 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) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.94
Log Po/w (XLOGP3) :	0.74
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	1.44
Consensus Log Po/w :	1.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.81
Solubility :	2.85 mg/ml ; 0.0156 mol/l
Class :	Very soluble
Log S (Ali) :	-1.57
Solubility :	4.9 mg/ml ; 0.0269 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.76
Solubility :	0.315 mg/ml ; 0.00173 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.41

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

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