5,5'-Dibromo-2,2'-bithiophene

Introduction

CAS No. :	4805-22-5	MDL No. :	MFCD00219110
Formula :	C8H4Br2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SXNCMLQAQIGJDO-UHFFFAOYSA-N
M.W :	324.06	Pubchem ID :	638908
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	63.03
TPSA :	56.48 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) :	-4.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.79
Log Po/w (XLOGP3) :	5.03
Log Po/w (WLOGP) :	5.0
Log Po/w (MLOGP) :	3.82
Log Po/w (SILICOS-IT) :	6.22
Consensus Log Po/w :	4.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.57
Solubility :	0.000875 mg/ml ; 0.0000027 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.96
Solubility :	0.000358 mg/ml ; 0.0000011 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.13
Solubility :	0.00238 mg/ml ; 0.00000735 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.68

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302+H312+H332	Packing Group:	N/A
GHS Pictogram:

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