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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL416526
CHEMBL416526
Compound Name BUFOTENINE
ChEMBL Synonyms Bufotenine
Max Phase 0
Trade Names
Molecular Formula C12H16N2O

Additional synonyms for CHEMBL416526 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)CCc1c[nH]c2ccc(O)cc12
Standard InChI InChI=1S/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12 ...
Download InChI
Standard InChI Key VTTONGPRPXSUTJ-UHFFFAOYSA-N

Structural Alerts

There are no structural alerts for CHEMBL416526

Alternate Forms of Compound in ChEMBL


CHEMBL416526

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 2.28 3 39.26 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.11 9.42 1.58 -.22 2 15 0.81

Compound Cross References

ChemSpider ChemSpider:VTTONGPRPXSUTJ-UHFFFAOYSA-N
PubChem SID: 124954092 SID: 144206443
Wikipedia Bufotenin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL416526



ACToR 487-93-4
BindinDB 50024206
ChEBI 3210
DrugBank DB01445
eMolecules 976876
FDA SRS 0A31347TZK
Guide to Pharmacology 144
Human Metabolome Database HMDB41842
IBM Patent System 448C78F26F170A692A4A71295A1330A2
IBM Patents US20030166066 WO2010089132A1 US6949356 US20020187514 WO2001047539A1 WO2004032900A1 EP1829528A2 WO2007047575A2 US20030077595 US20080299177 US20100184806 WO2010059711A1 WO2007085660A1 US20080188457 US7678808 EP0962537B1 WO1994009828A1 US7196189 EP0455510A2 US20080103165 WO2010099217A1 EP1670433A1 US20070065396 EP0962464A2 EP2104493A2 WO2006110642A2 US20100204259 US20080103105 WO1999005319A2 WO2007047978A2 WO2002036114A1 US7052846 WO2001054681A2 US20040077039 US20020173511 US5457120 WO2008157422A1 US5654431 EP2001877A1 EP0624100B1 WO2010088911A1 US6312893 WO2007047577A2 WO2008030651A1 WO1998000198A1 EP1667678A1 EP0840804A1 US20020025911 WO1991001756A1 WO2007047576A1 WO2001095903A1 WO2007110637A1 EP1239865B1 US6299867 WO2007053596A1 US20060165822 US6613508 US7470441 US7247434 EP2125017A2 EP0914862B1 US5576352 WO2007008758A2 EP1937236A2 WO2008097861A2 WO2001029073A1 US20100179111 WO2003031642A2 US20060057566 EP2068872A1 US5807691 WO2005039531A1 US20060127486 EP0914862A1 WO2003051291A2 US20050101482 WO2004050684A2 WO2002038142A2 EP0868535A2 US7642344 US5001115 WO2002036113A1 US5158956 US20020128250 US5084007 US20090259039 WO2005034942A1 EP1868593A2 US20080319375 WO1997027331A2 EP1815847A2 EP1567177B1 EP1670444A2 US20080200367 US4025625 US20060116341 WO2000003701A1 EP0850320B1 US20090110674 WO2007025177A2
KEGG Ligand C08299
Nikkaji J6.027E
NMRShiftDB 20026032
PubChem 10257
PubChem: Drugs of the Future 12015261
PubChem: Thomson Pharma 14822340
SureChEMBL SCHEMBL518028

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