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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

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

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

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
ChEBI 35616
eMolecules 477836
EPA CompTox Dashboard DTXSID9020087
FDA SRS Q3JEK5DO4K
IBM Patent System 21BC37D1BE1DFE26B7861F862824D417
KEGG Ligand C10428
LINCS LSM-44647
Mcule MCULE-2192618547
MolPort MolPort-002-507-189
Nikkaji J61.645A J4.026F
NMRShiftDB 30001040
PubChem 637563
PubChem: Thomson Pharma 14867360
SureChEMBL SCHEMBL48599
ZINC ZINC00967630

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