6-Nitrobenzo[b]thiophene 1,1-dioxide

Introduction

CAS No. :	19983-44-9	MDL No. :
Formula :	C8H5NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZRRGOUHITGRLBA-UHFFFAOYSA-N
M.W :	211.19	Pubchem ID :	2779853
Synonyms :	STAT3 Inhibitor V	Chemical Name :	6-Nitrobenzo[b]thiophene 1,1-dioxide

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.53
TPSA :	88.34 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) :	-7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.96
Log Po/w (XLOGP3) :	0.71
Log Po/w (WLOGP) :	2.32
Log Po/w (MLOGP) :	1.1
Log Po/w (SILICOS-IT) :	-0.84
Consensus Log Po/w :	0.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.85
Solubility :	3.0 mg/ml ; 0.0142 mol/l
Class :	Very soluble
Log S (Ali) :	-2.14
Solubility :	1.52 mg/ml ; 0.00719 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.79
Solubility :	3.4 mg/ml ; 0.0161 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.96

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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