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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL342986
CHEMBL342986
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H22N2O

Additional synonyms for CHEMBL342986 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN(CC)CCc1c[nH]c2ccc(OC)cc12
Standard InChI InChI=1S/C15H22N2O/c1-4-17(5-2)9-8-12-11-16-15-7-6-13(18-3)1 ...
Download InChI
Standard InChI Key KGDVJQQWCDDEPP-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL342986

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
246.4 246.1732 3.2 6 28.26 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.28 3.37 .66 2 18 0.85

Structural Alerts

There are no structural alerts for CHEMBL342986

Compound Cross References

ChemSpider ChemSpider:KGDVJQQWCDDEPP-UHFFFAOYSA-N
Wikipedia 5-MeO-DET

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL342986



BindingDB 50094673
eMolecules 976956
EPA CompTox Dashboard DTXSID30329130
FDA SRS 52HU7LM8HL
IBM Patent System A477092A992F324490DFB7862467C5FB
Mcule MCULE-3223430474
MolPort MolPort-001-784-386
Nikkaji J1.160.617B
PubChem 417608
SureChEMBL SCHEMBL8892112
ZINC ZINC000000488389

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