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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2252746
CHEMBL2252746
Compound Name PIPERITONE
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C10H16O

Additional synonyms for CHEMBL2252746 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)C1CCC(=CC1=O)C
Standard InChI InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1- ...
Download InChI
Standard InChI Key YSTPAHQEHQSRJD-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2252746

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
152.2 152.1201 2.57 1 17.07 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 0 0 1 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2 2 0 11 0.56

Structural Alerts

There are 2 structural alerts for CHEMBL2252746. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YSTPAHQEHQSRJD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2252746



ACToR 6091-52-7 89-81-6 4573-50-6
Brenda 147176
ChEBI 48933
eMolecules 29549910
EPA CompTox Dashboard DTXSID7052604
Human Metabolome Database HMDB0034975
IBM Patent System 516863DE290A4EDF1E43C8D53C61C2D5
Metabolights MTBLC48933
Nikkaji J4.308G
NMRShiftDB 20026792
PubChem 6987
PubChem: Thomson Pharma 14940665
SureChEMBL SCHEMBL111913

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