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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL452630
CHEMBL452630
Compound Name ANETHOLE
ChEMBL Synonyms ANETHOLE
Max Phase 0
Trade Names
Molecular Formula C10H12O

Additional synonyms for CHEMBL452630 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(\C=C\C)cc1
Standard InChI InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3 ...
Download InChI
Standard InChI Key RUVINXPYWBROJD-ONEGZZNKSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL452630

Molecule Features

CHEMBL452630 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov ANETHOLE
The Cochrane Collaboration ANETHOLE

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
148.2 148.0888 2.77 2 9.23 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 0 0 1 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.38 3.38 1 11 0.63

Structural Alerts

There are 1 structural alerts for CHEMBL452630. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RUVINXPYWBROJD-ONEGZZNKSA-N
PubChem SID: 144209480 SID: 144210452 SID: 26747369
Wikipedia Anethole

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL452630



ACToR 109957-71-3 4180-23-8 104-46-1
Brenda 19099 154344
ChEBI 35616
eMolecules 477836
EPA CompTox Dashboard DTXSID9020087
FDA SRS Q3JEK5DO4K
IBM Patent System 21BC37D1BE1DFE26B7861F862824D417
KEGG Ligand C10428
LINCS LSM-44647
Mcule MCULE-2192618547
Metabolights MTBLC35616
MolPort MolPort-002-507-189
Nikkaji J61.645A J4.026F
NMRShiftDB 30001040
PubChem 637563
PubChem: Thomson Pharma 14867360
Rhea 35616
SureChEMBL SCHEMBL48599
ZINC ZINC000000967630

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