2,5-Dibromothiophene-3,4-dicarboxylic acid

Introduction

CAS No. :	190723-12-7	MDL No. :	MFCD08695787
Formula :	C6H2Br2O4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZZYYIZHQMCEKLG-UHFFFAOYSA-N
M.W :	329.95	Pubchem ID :	16640107
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	53.64
TPSA :	102.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.06
Log Po/w (XLOGP3) :	2.7
Log Po/w (WLOGP) :	2.67
Log Po/w (MLOGP) :	1.7
Log Po/w (SILICOS-IT) :	2.76
Consensus Log Po/w :	2.18

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.74
Solubility :	0.0601 mg/ml ; 0.000182 mol/l
Class :	Soluble
Log S (Ali) :	-4.51
Solubility :	0.0101 mg/ml ; 0.0000307 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.09
Solubility :	2.67 mg/ml ; 0.00809 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.72

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	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