METOLACHOR

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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 WVQBLGZPHOPPFO-UHFFFAOYSA-N
Smiles CCc1cccc(C)c1N(C(C)COC)C(=O)CCl
InChI
InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H22ClNO2
Molecular Weight 283.79
AlogP 3.36
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 29.54
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 19.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Brassica rapa subsp. oleifera
- - - - 0-11
Convolvulus arvensis
- - - - 47
Digitaria sanguinalis
- - - - 43-95
Echinochloa crus-galli
- - - - 25-100
Eleusine indica
- - - - 84-99
Portulaca oleracea
- - - - 36-100
Zea mays
- 39810717.06 - - 1-2

Cross References

Resources Reference
ChEMBL CHEMBL1884974
PubChem 4169
SureChEMBL SCHEMBL21385
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