tolcapone

Ligand id: 6646

Name: tolcapone

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 100.67
Molecular weight 273.06
XLogP 4.62
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Approved drug? Yes (EMA (1997), FDA (1998))
IUPAC Name
(3,4-dihydroxy-5-nitrophenyl)-(4-methylphenyl)methanone
International Nonproprietary Names
INN number INN
6873 tolcapone
Synonyms
Ro 40-7592 | Ro-407592 | Tasmar®
Database Links
CAS Registry No. 134308-13-7
ChEMBL Ligand CHEMBL1324
DrugBank Ligand DB00323
PubChem CID 4659569
RCSB PDB Ligand TCW
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Wikipedia Tolcapone
Comments
Tolcapone is a selective, potent and reversible nitro catechol type inhibitor of enzyme catechol-O-methyl transferase (COMT). As a result of reported hepatoxicity complications tolcapone has been withdrawn from the market in a number of countries.