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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL463974
CHEMBL463974
Compound Name TREMETONE
ChEMBL Synonyms Tremetone
Max Phase 0
Trade Names
Molecular Formula C13H14O2

Additional synonyms for CHEMBL463974 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=C)[C@H]1Cc2cc(ccc2O1)C(=O)C
Standard InChI InChI=1S/C13H14O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13 ...
Download InChI
Standard InChI Key UVYUUQGGBNKRFU-CYBMUJFWSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL463974

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
202.3 202.0994 2.77 2 26.3 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 2 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.09 2.09 1 15 0.54

Structural Alerts

There are 3 structural alerts for CHEMBL463974. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UVYUUQGGBNKRFU-CYBMUJFWSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL463974



ChEBI 9656
FDA SRS 451MA27V7H
KEGG Ligand C08992
Nikkaji J8.791B
PubChem 78673
PubChem: Thomson Pharma 24777371
ZINC ZINC000004097838

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/UVYUUQGGBNKRFU-CYBMUJFWSA-N spacer
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