Molecular Identity
Probucol
2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol
PubChem CID: 4912
Probucol is a dithioketal that is propane-2,2-dithiol in which the hydrogens attached to both sulfur atoms are replaced by 3,5-di-tert-butyl-4-hydroxyphenyl groups. An anticholesteremic drug with antioxidant and anti-inflammatory properties, it is used to treat high levels of cholesterol in blood. It has a role as an antioxidant, an anti-inflammatory drug, a cardiovascular drug, an antilipemic drug and an anticholesteremic drug. It is a polyphenol and a dithioketal.
2D Structure
Properties
C31H48O2S2
Molecular Formula
516.80
Molecular Weight
g/mol
516.3096
Exact Mass
Da
11.3
XLogP
Above Lipinski threshold
91.1
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
4
H-Bond Acceptors
583
Complexity
SMILES
Canonical SMILES
SMILES: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)SC(C)(C)SC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)CIsomeric SMILES
SMILES: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)SC(C)(C)SC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)CSynonyms(20)
probucol23288-49-5LorelcoBiphenabidBisphenabidBisbidLurselleDH-581SinlestalProbucolumDH 581Acetone bis(3,5-di-tert-butyl-4-hydroxyphenyl) mercaptole4,4'-(Isopropylidenedithio)bis(2,6-di-tert-butylphenol)DTXSID20454402,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Probucol
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