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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2442775
CHEMBL2442775
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H25NO3

Additional synonyms for CHEMBL2442775 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCC[C@H]1N[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
Standard InChI InChI=1S/C12H25NO3/c1-3-4-5-6-7-9-11(15)12(16)10(14)8(2)13-9 ...
Download InChI
Standard InChI Key HSOPYIWJVCVZBS-VSSNEEPJSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2442775

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
231.3 231.1834 0.4 5 72.72 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.97 8.6 2.21 .98 0 16 0.52

Structural Alerts

There are 3 structural alerts for CHEMBL2442775. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HSOPYIWJVCVZBS-VSSNEEPJSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2442775



BindingDB 50442352
Nikkaji J3.270.268F
PubChem 73291920
ZINC ZINC000096286029

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