(+)-(R)-1-(1-PHENYLETHYL)-3-(4-PROPYLPHENYL)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 LLZHPVXBABAGHG-CQSZACIVSA-N
Smiles CCCc1ccc(NC(=O)N[C@H](C)c2ccccc2)cc1
InChI
InChI=1S/C18H22N2O/c1-3-7-15-10-12-17(13-11-15)20-18(21)19-14(2)16-8-5-4-6-9-16/h4-6,8-14H,3,7H2,1-2H3,(H2,19,20,21)/t14-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H22N2O
Molecular Weight 282.38
AlogP 4.31
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 41.13
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 100 g/a measured after 3 weeks post compound treatment under green house conditions Cyperus serotinus 0.0 %
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 40.0 %
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 40.0 %
Herbicidal activity against Echinochloa oryzicola assessed as phytotoxic activity ratings (0- no effect to 5-complete killing rating scale) at 6.2 g/a measured after 3 weeks post compound treatment under green house conditions Echinochloa oryzicola 80.0 %
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 10.0 %
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 24.0
Effect on Oryza sativa (rice) assessed as growth rate at 10 uM relative to control Oryza sativa 35.0 %
Relieving activity against bensulfuron-methyl induced injury to Oryza sativa (rice) assessed as growth rate at 10 uM (Rbv = 46 to 53%) Oryza sativa 38.0 %
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 20.0
Relieving activity against bensulfuron-methyl induced injury to Oryza sativa (rice) assessed as growth rate at 1 uM (Rbv = 46 to 53%) Oryza sativa 33.0 %
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 18.0
Effect on Oryza sativa (rice) assessed as growth rate at 1 uM relative to control Oryza sativa 31.0 %
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 32.0 %
Hydrophobicity, log K of the compound None 0.602
Effect on Oryza sativa (rice) assessed as growth rate at 0.1 uM relative to control Oryza sativa 33.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2271868
PubChem 76326966
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