ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2398575
CHEMBL2398575
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H34O4

Additional synonyms for CHEMBL2398575 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCCOc1c(C)c(C)c2OC(C)(CCc2c1C)C(=O)O
Standard InChI InChI=1S/C22H34O4/c1-6-7-8-9-10-11-14-25-19-15(2)16(3)20-18( ...
Download InChI
Standard InChI Key DLJWNISVSXDVIC-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2398575

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
362.5 362.2457 5.52 9 55.76 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 1 4 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.31 - 6.87 3.28 1 26 0.59

Structural Alerts

There are 6 structural alerts for CHEMBL2398575. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DLJWNISVSXDVIC-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2398575



BindingDB 50436216
PubChem 71682361

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