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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3318185
CHEMBL3318185
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H18O2

Additional synonyms for CHEMBL3318185 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCC1C(OC(=O)C1=C)c2ccccc2
Standard InChI InChI=1S/C15H18O2/c1-3-4-10-13-11(2)15(16)17-14(13)12-8-6-5- ...
Download InChI
Standard InChI Key BXTPVEMKSUYEKK-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3318185

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
230.3 230.1307 3.65 4 26.3 -


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
- - 2.9 2.9 1 17 0.58

Structural Alerts

There are 7 structural alerts for CHEMBL3318185. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BXTPVEMKSUYEKK-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3318185



PubChem 15646352

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