METHYL 4-(4,6-DIMETHOXYPYRIMIDIN-2-YLOXY)PHENOXY ACETATE


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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	YGXJPROPDPFTNH-UHFFFAOYSA-N
Smiles	COC(=O)COc1ccc(Oc2nc(OC)cc(OC)n2)cc1
InChI	InChI=1S/C15H16N2O6/c1-19-12-8-13(20-2)17-15(16-12)23-11-6-4-10(5-7-11)22-9-14(18)21-3/h4-8H,9H2,1-3H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H16N2O6
Molecular Weight	320.3
AlogP	2.87
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	8.0
Polar Surface Area	89.0
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	23.0

Assay Description	Organism	Bioactivity
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as root growth inhibition at 10 mg/L applied to germinated seeds measured after 65 hr at 28 degC	Digitaria sanguinalis	42.8 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as root growth inhibition at 50 mg/L applied to germinated seeds measured after 65 hr at 28 degC	Digitaria sanguinalis	98.5 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as root growth inhibition at 100 mg/L applied to germinated seeds measured after 65 hr at 28 degC	Digitaria sanguinalis	100.0 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as root growth inhibition at 10 mg/L applied to germinated seeds measured after 65 hr at 28 degC	Brassica napus	22.9 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as root growth inhibition at 50 mg/L applied to germinated seeds measured after 65 hr at 28 degC	Brassica napus	34.4 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as root growth inhibition at 100 mg/L applied to germinated seeds measured after 65 hr at 28 degC	Brassica napus	39.8 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2271223
PubChem	76323339

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).