COIXOL


Synonyms	6-Methoxybenzoxazolinone Coixol
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	MKMCJLMBVKHUMS-UHFFFAOYSA-N
Smiles	COc1ccc2NC(=O)Oc2c1
InChI	InChI=1S/C8H7NO3/c1-11-5-2-3-6-7(4-5)12-8(10)9-6/h2-4H,1H3,(H,9,10)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C8H7NO3
Molecular Weight	165.15
AlogP	1.32
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	47.56
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	12.0

Assay Description	Organism	Bioactivity
Insecticidal activity against 1 to 3 day old Sitobion avenae apterous virginoparous nymphs raised on artificial diet exposed to compound at 8 mM assessed as intrinsic reproduction rate of increase measured after 4 weeks (Rvb = 0.00162 intrinsic reproduction rate of increase)	Sitobion avenae	0.0
Insecticidal activity against 1 to 3 day old Sitobion avenae apterous virginoparous nymphs raised on artificial diet exposed to compound at 0.5 mM assessed as intrinsic reproduction rate of increase measured after 4 weeks (Rvb = 0.00162 intrinsic reproduction rate of increase)	Sitobion avenae	0.00048
Insecticidal activity against 1 to 3 day old Sitobion avenae apterous virginoparous nymphs raised on artificial diet exposed to compound at 0.3 mM assessed as intrinsic reproduction rate of increase measured after 4 weeks (Rvb = 0.00162 intrinsic reproduction rate of increase)	Sitobion avenae	0.00075
Insecticidal activity against 1 to 3 day old Sitobion avenae apterous virginoparous nymphs raised on artificial diet exposed to compound at 0.1 mM assessed as intrinsic reproduction rate of increase measured after 4 weeks (Rvb = 0.00162 intrinsic reproduction rate of increase)	Sitobion avenae	0.00296
Insecticidal activity against 1 to 3 day old Sitobion avenae apterous virginoparous nymphs raised on artificial diet exposed to compound at 0.2 mM assessed as intrinsic reproduction rate of increase measured after 4 weeks (Rvb = 0.00162 intrinsic reproduction rate of increase)	Sitobion avenae	0.00139
Insecticidal activity against 1 to 3 day old Sitobion avenae apterous virginoparous nymphs raised on artificial diet exposed to compound at 0.05 mM assessed as intrinsic reproduction rate of increase measured after 4 weeks (Rvb = 0.00162 intrinsic reproduction rate of increase)	Sitobion avenae	0.0015

Cross References

Resources	Reference
ChEMBL	CHEMBL454809
PubChem	10772
SureChEMBL	SCHEMBL912220
ZINC	ZINC00403022

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).