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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL126279
CHEMBL126279
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H17NO2

Additional synonyms for CHEMBL126279 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCNC(C)Cc1ccc2OCOc2c1
Standard InChI InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-1 ...
Download InChI
Standard InChI Key PVXVWWANJIWJOO-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL126279

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
207.3 207.1259 1.96 4 30.49 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.34 2.56 -.15 1 15 0.82

Structural Alerts

There are no structural alerts for CHEMBL126279

Compound Cross References

ChemSpider ChemSpider:PVXVWWANJIWJOO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL126279



ACToR 82801-81-8 14089-52-2
ChEBI 132234
DrugBank DB01566
EPA CompTox Dashboard DTXSID70860971
IBM Patent System 6C2FA655A92D25A9A51F02C9BD0EAFD7
Nikkaji J1.191.663E J263.855J
PubChem 105039
PubChem: Thomson Pharma 15220149
SureChEMBL SCHEMBL715096

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