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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1308002
CHEMBL1308002
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H18O2

Additional synonyms for CHEMBL1308002 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1C(CC/C/1=C\c2occc2)C3CCCC3
Standard InChI InChI=1S/C15H18O2/c16-15-12(10-13-6-3-9-17-13)7-8-14(15)11-4 ...
Download InChI
Standard InChI Key OQFRGYCOKGRHSG-ZRDIBKRKSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1308002

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 3.83 2 30.21 -


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
- - 2.82 2.82 1 17 0.72

Structural Alerts

There are 4 structural alerts for CHEMBL1308002. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OQFRGYCOKGRHSG-ZRDIBKRKSA-N
PubChem SID: 24781884

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1308002



eMolecules 27039605
MolPort MolPort-007-591-525
PubChem 16187675

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