(R)-1-(4-ACETYLPHENYL)-3-(1-PHENYLETHYL)UREA

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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 DZFRNZRGTLMGLP-GFCCVEGCSA-N
Smiles C[C@@H](NC(=O)Nc1ccc(cc1)C(=O)C)c2ccccc2
InChI
InChI=1S/C17H18N2O2/c1-12(14-6-4-3-5-7-14)18-17(21)19-16-10-8-15(9-11-16)13(2)20/h3-12H,1-2H3,(H2,18,19,21)/t12-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H18N2O2
Molecular Weight 282.34
AlogP 2.65
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 58.2
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 21.0
Assay Description Organism Bioactivity Reference
Herbicidal activity against Cyperus serotinus assessed as phytotoxic activity ratings (0- no effect to 5-complete killing rating scale) at 3.1 to 100 g/a measured after 3 weeks post compound treatment under green house conditions Cyperus serotinus None
Herbicidal activity against Schoenoplectiella juncoides var. Hotarui Ohwi assessed as phytotoxic activity ratings (0- no effect to 5-complete killing rating scale) at 100 g/a measured after 3 weeks post compound treatment under green house conditions Schoenoplectiella juncoides 0.0 %
Herbicidal activity against Cyperus difformis assessed as phytotoxic activity ratings (0- no effect to 5-complete killing rating scale) at 100 g/a measured after 3 weeks post compound treatment under green house conditions Cyperus difformis 0.0 %
Herbicidal activity against Echinochloa oryzicola assessed as phytotoxic activity ratings (0- no effect to 5-complete killing rating scale) at 100 g/a measured after 3 weeks post compound treatment under green house conditions Echinochloa oryzicola 40.0 %
Phytotoxicity against directly seeded Oryza sativa (rice) seedlings assessed as phytotoxic activity ratings (0- no effect to 5-complete killing rating scale) at 100 g/a measured after 3 weeks post compound treatment under green house conditions Oryza sativa 0.0 %
Phytotoxicity against transplanted Oryza sativa (rice) seedlings assessed as phytotoxic activity ratings (0- no effect to 5-complete killing rating scale) at 100 g/a measured after 3 weeks post compound treatment under green house conditions Oryza sativa 0.0 %
Safener indices, ratio of compound effect of Oryza sativa (rice) growth rate to relieving activity against bensulfuron-methyl induced injury to Oryza sativa growth rate at 10 uM Oryza sativa 65.0
Effect on Oryza sativa (rice) assessed as growth rate at 10 uM relative to control Oryza sativa 84.0 %
Relieving activity against bensulfuron-methyl induced injury to Oryza sativa (rice) assessed as growth rate at 10 uM (Rbv = 46 to 53%) Oryza sativa 79.0 %
Safener indices, ratio of compound effect of Oryza sativa (rice) growth rate to relieving activity against bensulfuron-methyl induced injury to Oryza sativa growth rate at 1 uM Oryza sativa 27.0
Relieving activity against bensulfuron-methyl induced injury to Oryza sativa (rice) assessed as growth rate at 1 uM (Rbv = 46 to 53%) Oryza sativa 59.0 %
Safener indices, ratio of compound effect of Oryza sativa (rice) growth rate to relieving activity against bensulfuron-methyl induced injury to Oryza sativa growth rate at 0.1 uM Oryza sativa 4.0
Effect on Oryza sativa (rice) assessed as growth rate at 1 uM relative to control Oryza sativa 93.0 %
Relieving activity against bensulfuron-methyl induced injury to Oryza sativa (rice) assessed as growth rate at 0.1 uM (Rbv = 46 to 53%) Oryza sativa 49.0 %
Hydrophobicity, log K of the compound None 0.227
Effect on Oryza sativa (rice) assessed as growth rate at 0.1 uM relative to control Oryza sativa 96.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2271897
PubChem 52161535
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