4-Bromodibenzo[b,d]thiophene

Introduction

CAS No. :	97511-05-2	MDL No. :	MFCD02683746
Formula :	C12H7BrS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GJXAVNQWIVUQOD-UHFFFAOYSA-N
M.W :	263.15	Pubchem ID :	458352
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
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 :	67.03
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) :	-4.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.75
Log Po/w (XLOGP3) :	5.07
Log Po/w (WLOGP) :	4.82
Log Po/w (MLOGP) :	4.57
Log Po/w (SILICOS-IT) :	5.37
Consensus Log Po/w :	4.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.35
Solubility :	0.00117 mg/ml ; 0.00000444 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.41
Solubility :	0.00103 mg/ml ; 0.00000393 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.87
Solubility :	0.000353 mg/ml ; 0.00000134 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.39

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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