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 GSUBXIVOZXWGKF-UHFFFAOYSA-N
Smiles O=CC1CCOC1
InChI
InChI=1S/C5H8O2/c6-3-5-1-2-7-4-5/h3,5H,1-2,4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H8O2
Molecular Weight 100.12
AlogP -0.15
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 7.0
Assay Description Organism Bioactivity Reference
Inhibition of xanthine oxidase at IC50 concentration None 0.0 %
Inhibition of Agaricus bisporus (mushroom) tyrosinase at IC50 concentration Agaricus bisporus 15.0 %
Inhibition of xanthine oxidase None 1000000.0 nM
Inhibition of Oryctolagus cuniculus (rabbit) AOX in liver cytosol Oryctolagus cuniculus 360000.0 nM
Inhibition of Agaricus bisporus (mushroom) tyrosinase Agaricus bisporus 1000000.0 nM
Phytotoxicity against Vitis vinifera seedlings assessed as lesions at 50 to 100 ppm after 9 days Vitis vinifera None
Phytotoxicity against Zea mays (maize) seedlings assessed as lesions at 50 to 100 ppm after 9 days Zea mays None
Phytotoxicity against Gossypium hirsutum (cotton) seedlings assessed as lesions at 50 to 100 ppm after 9 days Gossypium hirsutum None

Cross References

Resources Reference
ChEMBL CHEMBL2228161
PubChem 157568
SureChEMBL SCHEMBL67754