ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL13766
CHEMBL13766
Compound Name GUAIACOL
ChEMBL Synonyms Guaiacol | 2-Methoxyphenol
Max Phase 3
Trade Names
Molecular Formula C7H8O2

Additional synonyms for CHEMBL13766 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccccc1O
Standard InChI InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3
Standard InChI Key LHGVFZTZFXWLCP-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL13766

Molecule Features

CHEMBL13766 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
COUGHD003371HP:0012735COUGH3ClinicalTrials

Clinical Data

ClinicalTrials.gov GUAIACOL
The Cochrane Collaboration GUAIACOL

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
124.1 124.0524 1.57 1 29.46 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.97 - 1.34 1.34 1 9 0.62

Structural Alerts

There are no structural alerts for CHEMBL13766

Compound Cross References

ChemSpider ChemSpider:LHGVFZTZFXWLCP-UHFFFAOYSA-N
PubChem SID: 144204582 SID: 144208334 SID: 144210188 SID: 144213965 SID: 17388828 SID: 17389094 SID: 17389539 SID: 49825822
Wikipedia Guaiacol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL13766



ACToR 26638-03-9 90-05-1 8021-39-4
BindingDB 50240369
Brenda 44422 30294 123792 359 4880 97706
ChEBI 28591
DrugBank DB11359
DrugCentral 1334
eMolecules 515623
EPA CompTox Dashboard DTXSID0023113
FDA SRS 6JKA7MAH9C
Human Metabolome Database HMDB0001398
IBM Patent System F6FE90CDB94ABF4B149FC848F5EE37CA
KEGG Ligand C01502 C15572
LINCS LSM-6001
Mcule MCULE-5627336368
Metabolights MTBLC28591
MolPort MolPort-000-871-969
Nikkaji J3.217D
NMRShiftDB 20035577
PDBe JZ3
PubChem 460
PubChem: Thomson Pharma 15297173
Rhea 28591
SureChEMBL SCHEMBL21626
ZINC ZINC000013512224

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