5-Bromo-2,2'-bithiophene

Introduction

CAS No. :	3480-11-3	MDL No. :	MFCD01461947
Formula :	C8H5BrS2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OMOAIGVIYUXYAU-UHFFFAOYSA-N
M.W :	245.16	Pubchem ID :	640065
Synonyms :		Chemical Name :	5-Bromo-2,2'-bithiophene

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.33
TPSA :	56.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.57
Log Po/w (XLOGP3) :	4.01
Log Po/w (WLOGP) :	4.24
Log Po/w (MLOGP) :	3.11
Log Po/w (SILICOS-IT) :	5.59
Consensus Log Po/w :	3.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.49
Solubility :	0.00788 mg/ml ; 0.0000321 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.9
Solubility :	0.0031 mg/ml ; 0.0000126 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.31
Solubility :	0.012 mg/ml ; 0.0000489 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.68

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

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