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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL487186
CHEMBL487186
Compound Name TEBUCONAZOLE
ChEMBL Synonyms Folicur
Max Phase 0
Trade Names
Molecular Formula C16H22ClN3O

Additional synonyms for CHEMBL487186 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn2cncn2
Standard InChI InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9- ...
Download InChI
Standard InChI Key PXMNMQRDXWABCY-UHFFFAOYSA-N

Sources

  • GSK Kinetoplastid Screening
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL487186

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
307.8 307.1451 3.63 6 50.94 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.7 3.27 3.77 3.77 2 21 0.89

Structural Alerts

There are no structural alerts for CHEMBL487186

Compound Cross References

FRAC G - STEROL BIOSYNTHESIS IN MEMBRANES
G1 - C14-DEMETHYLASE IN STEROL BIOSYNTHESIS (ERG11/CYP51)
G13 - DMI-FUNGICIDES (DEMETHYLATION INHIBITORS) (SBI: CLASS I)
G13E - TRIAZOLES
G13E21 - TEBUCONAZOLE
ChemSpider ChemSpider:PXMNMQRDXWABCY-UHFFFAOYSA-N
PubChem SID: 144209529 SID: 144210805 SID: 17388710 SID: 26753029
Wikipedia Tebuconazole

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL487186



ACToR 107534-96-3 80443-41-0
Brenda 9974
ChEBI 83779
eMolecules 664876
EPA CompTox Dashboard DTXSID9032113
IBM Patent System DA02954E8375A92F6E0B3B80F247E599
KEGG Ligand C18489
Mcule MCULE-5404194440
MolPort MolPort-001-812-071
Nikkaji J1.629.792E
PubChem 86102
PubChem: Thomson Pharma 14849880
SureChEMBL SCHEMBL21789

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