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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL487603
CHEMBL487603
Compound Name ISOSAFROLE
ChEMBL Synonyms Isosafrole
Max Phase 0
Trade Names
Molecular Formula C10H10O2

Additional synonyms for CHEMBL487603 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C\C=C\c1ccc2OCOc2c1
Standard InChI InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2, ...
Download InChI
Standard InChI Key VHVOLFRBFDOUSH-NSCUHMNNSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database

Alternate Forms of Compound in ChEMBL


CHEMBL487603

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
162.2 162.0681 2.55 1 18.46 -


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
- - 3.9 3.9 1 12 0.63

Structural Alerts

There are 1 structural alerts for CHEMBL487603. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VHVOLFRBFDOUSH-NSCUHMNNSA-N
PubChem SID: 124889848 SID: 17389845 SID: 50105401 SID: 56314825
Wikipedia Isosafrole

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL487603



ACToR 4043-71-4 120-58-1
BindingDB 74206
Brenda 127517
ChEBI 6054
eMolecules 498061
FDA SRS 94BY31ALL6
IBM Patent System DACDDC33FBE98B7D04AF8537E2F1D644
KEGG Ligand C10472
MolPort MolPort-001-788-009
Nikkaji J5.328G J8.673H
NMRShiftDB 30095508
PubChem 637796
PubChem: Thomson Pharma 14818383
SureChEMBL SCHEMBL266169
ZINC ZINC000000389532

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