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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2311179
CHEMBL2311179
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H24O2

Additional synonyms for CHEMBL2311179 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O
Standard InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15( ...
Download InChI
Standard InChI Key PUQSDJZESAQGQS-OWSLCNJRSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2311179

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
272.4 272.1776 3.55 0 37.3 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
- - 3.23 3.23 0 20 0.73

Structural Alerts

There are 2 structural alerts for CHEMBL2311179. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PUQSDJZESAQGQS-OWSLCNJRSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2311179



BindingDB 50422635
EPA CompTox Dashboard DTXSID80471835
FDA SRS ZX4VV1AKUF
IBM Patent System E3D1826C48F6F4DB1E921BA6A8B3A9FF
Nikkaji J629.653J
PubChem 11747706
PubChem: Thomson Pharma 16855174
SureChEMBL SCHEMBL3867182
ZINC ZINC000004026402

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