5-Bromo-1,3-dihydrobenzo[c]thiophene 2,2-dioxide

Introduction

CAS No. :	351005-12-4	MDL No. :	MFCD00666887
Formula :	C8H7BrO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QRJKMGQWHAQEST-UHFFFAOYSA-N
M.W :	247.11	Pubchem ID :	288396
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.92
TPSA :	42.52 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) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	1.36
Log Po/w (WLOGP) :	2.65
Log Po/w (MLOGP) :	1.93
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	1.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.6
Solubility :	0.622 mg/ml ; 0.00252 mol/l
Class :	Soluble
Log S (Ali) :	-1.86
Solubility :	3.45 mg/ml ; 0.014 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.73
Solubility :	0.0459 mg/ml ; 0.000186 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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