Tolcapone
(3,4-dihydroxy-5-nitrophenyl)-(4-methylphenyl)methanone
Molecular Identity
Tolcapone
(3,4-dihydroxy-5-nitrophenyl)-(4-methylphenyl)methanone
PubChem CID: 4659569
Tolcapone is benzophenone substituted on one of the phenyl rings at C-3 and C-4 by hydroxy groups and at C-5 by a nitro group, and on the other phenyl ring by a methyl group at C-4. It is an inhibitor of catechol O-methyltransferase. It has a role as an EC 2.1.1.6 (catechol O-methyltransferase) inhibitor and an antiparkinson drug. It is a member of benzophenones, a member of catechols and a member of 2-nitrophenols.
2D Structure
Properties
C14H11NO5
Molecular Formula
273.24
Molecular Weight
g/mol
273.0637
Exact Mass
Da
3.3
XLogP
Drug-like (Lipinski: < 5)
103
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
5
H-Bond Acceptors
372
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Tolcapone134308-13-7Tasmar3,4-Dihydroxy-4'-methyl-5-nitrobenzophenoneRo 40-7592(3,4-Dihydroxy-5-nitrophenyl)(4-methylphenyl)methanoneRo-40-7592(3,4-dihydroxy-5-nitrophenyl)-(4-methylphenyl)methanoneMethanone, (3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl)-TolcaponaDTXSID3023685CIF6334OLYRo-4075925-(4-methylbenzoyl)-3-nitrobenzene-1,2-diolDTXCID903685
Data from PubChem (NCBI)
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