MALTOL

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Synonyms
Status
Molecule Category Free-form
UNII 3A9RD92BS4
EPA CompTox DTXSID0025523

Structure

InChI Key XPCTZQVDEJYUGT-UHFFFAOYSA-N
Smiles Cc1occc(=O)c1O
InChI
InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H6O3
Molecular Weight 126.11
AlogP 0.65
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Polar Surface Area 50.44
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 9.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - -319--6
Enzyme Protease Metallo protease Metallo protease MAE clan Metallo protease M34 family
- - - - 19
Enzyme Protease Metallo protease Metallo protease MAM clan Metallo protease M10A subfamily
- - - - 19-41
Enzyme
- - - - 19-41
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 74.61-79.28
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Agaricus bisporus
- - - -
Bacillus anthracis
- - - - 19
Cricetulus griseus
- - - - 74.61-79.28
Homo sapiens
- - - - -319-41
Mus musculus
- - - - 6

Cross References

Resources Reference
ChEBI 69438
ChEMBL CHEMBL31422
FDA SRS 3A9RD92BS4
Human Metabolome Database HMDB0030776
KEGG C11918
PubChem 8369
SureChEMBL SCHEMBL4815
ZINC ZINC000000164488
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