2,8-Dibromodibenzo[b,d]thiophene

Introduction

CAS No. :	31574-87-5	MDL No. :	MFCD00092755
Formula :	C12H6Br2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WNEXSUAHKVAPFK-UHFFFAOYSA-N
M.W :	342.05	Pubchem ID :	631120
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	74.73
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) :	-4.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.2
Log Po/w (XLOGP3) :	5.66
Log Po/w (WLOGP) :	5.58
Log Po/w (MLOGP) :	5.23
Log Po/w (SILICOS-IT) :	6.0
Consensus Log Po/w :	5.13

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.17
Solubility :	0.000232 mg/ml ; 0.000000679 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.02
Solubility :	0.000328 mg/ml ; 0.00000096 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.69
Solubility :	0.0000702 mg/ml ; 0.000000205 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

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

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