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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL395446
CHEMBL395446
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H12O2

Additional synonyms for CHEMBL395446 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc2oc3CCCCc3c2c1
Standard InChI InChI=1S/C12H12O2/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h ...
Download InChI
Standard InChI Key DLFLWVYSSLYVBK-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL395446

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
188.2 188.0837 3.02 0 33.37 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
9.43 - 4.03 4.03 2 14 0.69

Structural Alerts

There are no structural alerts for CHEMBL395446

Compound Cross References

ChemSpider ChemSpider:DLFLWVYSSLYVBK-UHFFFAOYSA-N
PubChem SID: 14742739

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL395446



ACToR 1133-79-5
BindingDB 68788
eMolecules 811381
EPA CompTox Dashboard DTXSID40150356
IBM Patent System 81884A3A06F5C840A9ABA8C272F2F8E2
Mcule MCULE-5671976673
MolPort MolPort-000-160-626
PubChem 121024
PubChem: Thomson Pharma 124980616
SureChEMBL SCHEMBL4395752
ZINC ZINC000003628328

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