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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL13385
CHEMBL13385
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H16O3

Additional synonyms for CHEMBL13385 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(CC(=O)c2ccc(OC)cc2)cc1
Standard InChI InChI=1S/C16H16O3/c1-18-14-7-3-12(4-8-14)11-16(17)13-5-9-15( ...
Download InChI
Standard InChI Key SICBLYCPRWNHHP-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL13385

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
256.3 256.1099 3.13 5 35.53 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.09 3.09 2 19 0.77

Structural Alerts

There are 1 structural alerts for CHEMBL13385. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SICBLYCPRWNHHP-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL13385



ACToR 120-44-5
Brenda 44026
eMolecules 537364
EPA CompTox Dashboard DTXSID6074469
IBM Patent System A47B8FF38141BD4E5EA2E4471C405D26
Mcule MCULE-4300355161
MolPort MolPort-001-781-961
Nikkaji J236.424G
PubChem 67120
PubChem: Thomson Pharma 16084105
SureChEMBL SCHEMBL457954
ZINC ZINC000000057138

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