3,3',5,5'-Tetrabromo-2,2'-bithiophene

Introduction

CAS No. :	125143-53-5	MDL No. :	MFCD00114807
Formula :	C8H2Br4S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MOMHMPZSZNZLAK-UHFFFAOYSA-N
M.W :	481.85	Pubchem ID :	2740586
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
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 :	78.43
TPSA :	56.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.46
Log Po/w (XLOGP3) :	6.41
Log Po/w (WLOGP) :	6.53
Log Po/w (MLOGP) :	5.17
Log Po/w (SILICOS-IT) :	7.54
Consensus Log Po/w :	5.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.33
Solubility :	0.0000226 mg/ml ; 0.000000047 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.39
Solubility :	0.0000197 mg/ml ; 0.0000000408 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.7
Solubility :	0.0000955 mg/ml ; 0.000000198 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.99

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine