3,3'-Dibromo-2,2'-bithiophene

Introduction

CAS No. :	51751-44-1	MDL No. :	MFCD00114806
Formula :	C8H4Br2S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KBRZCEVRNLKHAZ-UHFFFAOYSA-N
M.W :	324.06	Pubchem ID :	819087
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) :	-5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.89
Log Po/w (XLOGP3) :	4.36
Log Po/w (WLOGP) :	5.0
Log Po/w (MLOGP) :	3.82
Log Po/w (SILICOS-IT) :	6.22
Consensus Log Po/w :	4.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.15
Solubility :	0.00231 mg/ml ; 0.00000713 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.26
Solubility :	0.00177 mg/ml ; 0.00000547 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 :	2.85

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P280-P301+P310+P330-P305+P351+P338+P310-P405-P501	UN#:	2811
Hazard Statements:	H301-H318	Packing Group:	Ⅲ
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