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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL339431
CHEMBL339431
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H21NO2

Additional synonyms for CHEMBL339431 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(CC(C)N)c(OC)c(C)c1C
Standard InChI InChI=1S/C13H21NO2/c1-8(14)6-11-7-12(15-4)9(2)10(3)13(11)16- ...
Download InChI
Standard InChI Key RBZXVDSILZXPDM-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL339431

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
223.3 223.1572 2.57 4 44.48 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.78 2.83 .52 1 16 0.85

Structural Alerts

There are 1 structural alerts for CHEMBL339431. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RBZXVDSILZXPDM-UHFFFAOYSA-N
Wikipedia Ganesha_(psychedelic)

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL339431



EPA CompTox Dashboard DTXSID10658374
Nikkaji J1.017.001J
PubChem 44350044
SureChEMBL SCHEMBL713035

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