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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL445206
CHEMBL445206
Compound Name ISOEUGENOL
ChEMBL Synonyms Isoeugenol
Max Phase 0
Trade Names
Molecular Formula C10H12O2

Additional synonyms for CHEMBL445206 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(\C=C/C)ccc1O
Standard InChI InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2 ...
Download InChI
Standard InChI Key BJIOGJUNALELMI-ARJAWSKDSA-N

Sources

  • DrugMatrix
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL445206

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
164.2 164.0837 2.53 2 29.46 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.11 - 3.08 3.08 1 12 0.73

Structural Alerts

There are 1 structural alerts for CHEMBL445206. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BJIOGJUNALELMI-ARJAWSKDSA-N
Wikipedia Isoeugenol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL445206



ACToR 5912-86-7
BindingDB 50410487
Brenda 154467
ChEBI 50543
eMolecules 711455
FDA SRS 2A4KEV8DNH
IBM Patent System EAB516161E765E085C47045D8BF84277
Nikkaji J15.689B
PubChem 1549041
SureChEMBL SCHEMBL300766
ZINC ZINC000012405001

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