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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL467614
CHEMBL467614
Compound Name ASCARIDOLE
ChEMBL Synonyms Ascaridole
Max Phase 0
Trade Names
Molecular Formula C10H16O2

Additional synonyms for CHEMBL467614 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)C12CCC(C)(OO1)C=C2
Standard InChI InChI=1S/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H, ...
Download InChI
Standard InChI Key MGYMHQJELJYRQS-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL467614

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
168.2 168.115 1.95 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
- - 2.24 2.24 0 12 0.44

Structural Alerts

There are 7 structural alerts for CHEMBL467614. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MGYMHQJELJYRQS-UHFFFAOYSA-N
Wikipedia Ascaridole

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL467614



ACToR 512-85-6
ChEBI 2866
eMolecules 29550010
Human Metabolome Database HMDB0035766
IBM Patent System B702DE3453C888D938ECCD0511584A65
KEGG Ligand C09836
Metabolights MTBLC2866
Nikkaji J6.277D
PubChem 10545
PubChem: Thomson Pharma 16935827
SureChEMBL SCHEMBL156673

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