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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL31115
CHEMBL31115
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H16N2O

Additional synonyms for CHEMBL31115 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2[nH]cc(CC(C)N)c2c1
Standard InChI InChI=1S/C12H16N2O/c1-8(13)5-9-7-14-12-4-3-10(15-2)6-11(9)12 ...
Download InChI
Standard InChI Key OGNJZVNNKBZFRM-UHFFFAOYSA-N

Structural Alerts

There are no structural alerts for CHEMBL31115

Alternate Forms of Compound in ChEMBL


CHEMBL31115

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
204.3 204.1263 1.91 3 51.04 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.56 1.67 -1.21 2 15 0.8

Compound Cross References

ChemSpider ChemSpider:OGNJZVNNKBZFRM-UHFFFAOYSA-N
Wikipedia 5-MeO-AMT

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL31115



ACToR 1137-04-8
BindinDB 50014219
eMolecules 976828
IBM Patent System FF8AB9A894E96E4B14696FDBF24602F5
IBM Patents US20060073172 EP2167066A2 EP2142185A2 US5030640 WO2008137923A2 US4616011 WO2008112773A2 WO2008003028A2 US6664286 WO2008112562A1 WO2008121610A1 EP2134395A1 WO2000016761A2 WO2001070223A1 US20030114512 US20080015181 EP0377488A1 US20080221170 US20080227830 US20090023705 EP1112106B1 US20080241255 EP1948155A2 US20030203912 EP0146787A2 EP2134335A1
MolPort MolPort-001-784-322
Nikkaji J347.398H
PubChem 36906
PubChem: Thomson Pharma 14843459
SureChEMBL SCHEMBL130876

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