GUAIACOL

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Synonyms
Status
Molecule Category Free-form
UNII 6JKA7MAH9C
EPA CompTox DTXSID0023113

Structure

InChI Key LHGVFZTZFXWLCP-UHFFFAOYSA-N
Smiles COc1ccccc1O
InChI
InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H8O2
Molecular Weight 124.14
AlogP 1.4
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 29.46
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 9.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - -20-60
Enzyme Protease Metallo protease Metallo protease MAE clan Metallo protease M34 family
- - - - 13
Enzyme Protease Metallo protease Metallo protease MAM clan Metallo protease M10A subfamily
- - - - -6-8
Enzyme
- - - - -6-8
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Agaricus bisporus
- - - -
Bacillus anthracis
- - - - 13
Diplodia seriata
- - - - 58
Homo sapiens
- - - - -6-60
Lasiodiplodia theobromae
- - - - 57-58
Mus musculus
- - - - 13

Cross References

Resources Reference
ChEBI 28591
ChEMBL CHEMBL13766
DrugBank DB11359
DrugCentral 1334
FDA SRS 6JKA7MAH9C
Human Metabolome Database HMDB0001398
KEGG C01502
PDB JZ3
PubChem 460
SureChEMBL SCHEMBL21626
ZINC ZINC000013512224
CONTENTS