6287-82-7 2,3-Dibromobenzo[b]thiophene

Introduction

CAS No. :	6287-82-7	MDL No. :	MFCD06798119
Formula :	C8H4Br2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TWZSIAFEFBKCNN-UHFFFAOYSA-N
M.W :	291.99	Pubchem ID :	94977
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.23
TPSA :	28.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.63
Log Po/w (XLOGP3) :	3.96
Log Po/w (WLOGP) :	4.43
Log Po/w (MLOGP) :	4.09
Log Po/w (SILICOS-IT) :	4.99
Consensus Log Po/w :	4.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.75
Solubility :	0.00519 mg/ml ; 0.0000178 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.25
Solubility :	0.0163 mg/ml ; 0.0000558 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.04
Solubility :	0.00267 mg/ml ; 0.00000914 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.59

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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