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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL318812
CHEMBL318812
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H25NO3

Additional synonyms for CHEMBL318812 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1CC2C[C@@H](CC1C2)OC(=O)C(O)(c3ccccc3)c4ccccc4
Standard InChI InChI=1S/C22H25NO3/c1-23-15-16-12-19(23)14-20(13-16)26-21(24 ...
Download InChI
Standard InChI Key XXWOCVWJOICKHA-GQOXECLESA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL318812

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
351.5 351.1834 2.95 4 49.77 BASE


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
11.3 9.29 2.97 1.09 2 26 0.86

Structural Alerts

There are 3 structural alerts for CHEMBL318812. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XXWOCVWJOICKHA-GQOXECLESA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL318812



IBM Patent System 06F4292078120A2ED4416BBC1FD5C5BE
PubChem 15599355

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