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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1970661
CHEMBL1970661
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H16O4

Additional synonyms for CHEMBL1970661 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)C1=COC(C)(CC1=O)c2ccccc2
Standard InChI InChI=1S/C15H16O4/c1-3-18-14(17)12-10-19-15(2,9-13(12)16)11- ...
Download InChI
Standard InChI Key BKGAYMIQMJQFIV-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1970661

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
260.3 260.1049 2.34 3 52.6 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.28 2.28 1 19 0.62

Structural Alerts

There are 5 structural alerts for CHEMBL1970661. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BKGAYMIQMJQFIV-UHFFFAOYSA-N
PubChem SID: 526354

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1970661



Nikkaji J926.209A
PubChem 395039
PubChem: Thomson Pharma 16193627

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