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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1094466
CHEMBL1094466
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C24H31NO3

Additional synonyms for CHEMBL1094466 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CO[C@]12C=C[C@@]3(C[C@@H]1C(C)(C)C)[C@H]4Cc5ccc(O)c6O[C@@H]2 ...
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Standard InChI InChI=1S/C24H31NO3/c1-21(2,3)16-13-22-8-9-24(16,27-5)20-23(2 ...
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Standard InChI Key IXPHHHSWTVEWTP-VWUQPSBSSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1094466

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
381.5 381.2304 3.66 1 41.93 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.63 8.16 3.5 2.91 1 28 0.75

Structural Alerts

There are 1 structural alerts for CHEMBL1094466. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IXPHHHSWTVEWTP-VWUQPSBSSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1094466



BindingDB 50318414
PubChem 46887087
ZINC ZINC000049071881

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