3-HYDROXYCYCLOBUTANE-1,2-DIONE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key YNWBKXOSXCJJBO-UHFFFAOYSA-N
Smiles OC1CC(=O)C1=O
InChI
InChI=1S/C4H4O3/c5-2-1-3(6)4(2)7/h2,5H,1H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H4O3
Molecular Weight 100.07
AlogP -0.83
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Polar Surface Area 54.37
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 7.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 19054.61 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 19054.61 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2261577
PubChem 45055368
SureChEMBL SCHEMBL14763939
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