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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL46931
CHEMBL46931
Compound Name ORTHOCRESOL
ChEMBL Synonyms Orthocresol
Max Phase 0
Trade Names
Molecular Formula C7H8O

Additional synonyms for CHEMBL46931 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccccc1O
Standard InChI InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3
Standard InChI Key QWVGKYWNOKOFNN-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL46931

Molecule Features

CHEMBL46931 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

Clinical Data

ClinicalTrials.gov ORTHOCRESOL
The Cochrane Collaboration ORTHOCRESOL

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
108.1 108.0575 1.7 0 20.23 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.32 - 1.96 1.96 1 8 0.54

Structural Alerts

There are no structural alerts for CHEMBL46931

Compound Cross References

ChemSpider ChemSpider:QWVGKYWNOKOFNN-UHFFFAOYSA-N
PubChem SID: 144209503 SID: 17389628 SID: 26753043 SID: 85272561
Wikipedia O-Cresol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL46931



ACToR 1319-77-3 95-48-7
BindingDB 248166
Brenda 106278 5195 7094 44614 108144 7994
ChEBI 28054
ChemicalBook CB4854694
eMolecules 483922
EPA CompTox Dashboard DTXSID8021808
FDA SRS YW84DH5I7U
Human Metabolome Database HMDB0002055
IBM Patent System 53EA6E64E3F6818F4E88E33F47B3FE1E
KEGG Ligand C01542
Mcule MCULE-4124485112
Metabolights MTBLC28054
MolPort MolPort-019-369-022
Nikkaji J1.176B
NMRShiftDB 10008598
PDBe JZ0
PubChem 335
PubChem: Thomson Pharma 15170505
Rhea 28054
SureChEMBL SCHEMBL16002
ZINC ZINC000000901022

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