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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2094387
CHEMBL2094387
Compound Name
ChEMBL Synonyms DNDI1417020
Max Phase 0
Trade Names
Molecular Formula C16H16O3

Additional synonyms for CHEMBL2094387 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1)C2=C(C)C(=O)C(=C(C)C2=O)C
Standard InChI InChI=1S/C16H16O3/c1-9-10(2)16(18)14(11(3)15(9)17)12-5-7-13( ...
Download InChI
Standard InChI Key KLUOPDNMNIMOGZ-UHFFFAOYSA-N

Sources

  • Drugs for Neglected Diseases Initiative (DNDi)

Alternate Forms of Compound in ChEMBL


CHEMBL2094387

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
256.3 256.1099 2.96 2 43.37 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.69 3.69 1 19 0.76

Structural Alerts

There are 7 structural alerts for CHEMBL2094387. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KLUOPDNMNIMOGZ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2094387



Nikkaji J517.660C
PubChem 839213
PubChem: Thomson Pharma 15246850
ZINC ZINC000000367442

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