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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL226545
CHEMBL226545
Compound Name TRYPTOPHOL
ChEMBL Synonyms Tryptophol
Max Phase 0
Trade Names
Molecular Formula C10H11NO

Additional synonyms for CHEMBL226545 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCCc1c[nH]c2ccccc12
Standard InChI InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11 ...
Download InChI
Standard InChI Key MBBOMCVGYCRMEA-UHFFFAOYSA-N

Structural Alerts

There are no structural alerts for CHEMBL226545

Alternate Forms of Compound in ChEMBL


CHEMBL226545

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
161.2 161.0841 1.84 2 36.01 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.64 1.64 2 12 0.69

Compound Cross References

ChemSpider ChemSpider:MBBOMCVGYCRMEA-UHFFFAOYSA-N
PubChem SID: 49824549
Wikipedia Tryptophol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL226545



BindingDB 92686
ChEBI 17890
eMolecules 519310
EPA CompTox Dashboard DTXSID2060173
FDA SRS 5809LZ7G1U
Human Metabolome Database HMDB03447
IBM Patent System EECE6B3898C52A0D5311482E0E459D97
KEGG Ligand C00955
Mcule MCULE-8363712085
MolPort MolPort-000-142-080
Nikkaji J6.661C
NMRShiftDB 20191947
PubChem 10685
PubChem: Thomson Pharma 15321738
SureChEMBL SCHEMBL196126
ZINC ZINC00003252

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