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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL10453
CHEMBL10453
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H20FNO4

Additional synonyms for CHEMBL10453 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)NCC(O)COc1ccc(O)c(O)c1F
Standard InChI InChI=1S/C13H20FNO4/c1-13(2,3)15-6-8(16)7-19-10-5-4-9(17)12( ...
Download InChI
Standard InChI Key NBOURJIOPAPXKD-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL10453

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
273.3 273.1376 1.36 5 81.95 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 4 0 5 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.09 10.14 1.53 -.76 1 19 0.61

Structural Alerts

There are 4 structural alerts for CHEMBL10453. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NBOURJIOPAPXKD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL10453



ACToR 132178-18-8
BindingDB 50007477
Nikkaji J378.931D
PubChem 559929

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