ETOXAZOLE

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Search structure


UNII	LBE5H21G6L
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	IXSZQYVWNJNRAL-UHFFFAOYSA-N
Smiles	CCOc1cc(ccc1C2COC(=N2)c3c(F)cccc3F)C(C)(C)C
InChI	InChI=1S/C21H23F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12H2,1-4H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H23F2NO2
Molecular Weight	359.41
AlogP	5.52
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	5.0
Polar Surface Area	30.82
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	26.0

Assay Description	Organism	Bioactivity	Reference
Insecticidal activity against Myzus persicae (green peach aphid) in compound treated radish leaf assessed as mortality at 500 ppm	Myzus persicae	100.0 %
Insecticidal activity against Plutella xylostella (diamondback moth) in compound treated radish leaf assessed as mortality at 500 ppm	Plutella xylostella	100.0 %
Insecticidal activity against Nephotettix cincticeps (green rice leafhopper) in compound treated rice seedlings assessed as mortality at 500 ppm	Nephotettix cincticeps	100.0 %
Acaricidal activity against Tetranychus urticae (two-spotted spider mite) in compound treated kidney bean leaf assessed as larvicidal activity	Tetranychus urticae	0.001 ppm
Toxicity against po dosed worker Bombus terrestris (bumblebee) administered through sugar water for 11 weeks measured everyday for 3 days followed by once a week for 11 weeks	Bombus terrestris	0.55 mgAi/L		Toxicity against po dosed worker Bombus terrestris (bumblebee) administered through sugar water for 11 weeks measured everyday for 3 days followed by once a week for 11 weeks	Bombus terrestris	4.4 mgAi/L
Toxicity against worker Bombus terrestris (bumblebee) assessed as reduction in reproduction at 55 mg a.i./l, po administered through pollen for 11 weeks measured once a week for 11 weeks	Bombus terrestris	25.0 %
Toxicity against worker Bombus terrestris (bumblebee) assessed as reduction in reproduction at 55 mg a.i./l, po administered through sugar water for 11 weeks measured once a week for 11 weeks relative to control	Bombus terrestris	None
Contact toxicity against worker Bombus terrestris (bumblebee) assessed as reduction in reproduction at 55 mg a.i./l applied on the dorsal thorax for 11 weeks measured once a week for 11 weeks relative to control	Bombus terrestris	None
Toxicity against worker Bombus terrestris (bumblebee) assessed as mortality at 55 mg a.i./l, po administered through pollen for 11 weeks measured everyday for 3 days followed by once a week for 11 weeks	Bombus terrestris	None
Toxicity against worker Bombus terrestris (bumblebee) assessed as mortality at 55 mg a.i./l, po administered through sugar water measured after 9 to 11 weeks	Bombus terrestris	None
Toxicity against worker Bombus terrestris (bumblebee) assessed as mortality at 55 mg a.i./l, po administered through sugar water for 11 weeks measured everyday for 3 days followed by once a week for 11 weeks	Bombus terrestris	95.0 %
Contact toxicity against worker Bombus terrestris (bumblebee) assessed as mortality at 55 mg a.i./l applied on the dorsal thorax for 11 weeks measured everyday for 3 days followed by once a week for 11 weeks	Bombus terrestris	25.0 %
Acaricidal activity against Tetranychus urticae (two-spotted spider mite) in compound treated kidney bean leaf assessed as mortality of egg at 24 degC measured after 1 week	Tetranychus urticae	13.8 nM
Insecticidal activity against spirodiclofen-resistant Tetranychus urticae SR-VP (two-spotted spider mite) larvae in kidney bean leaf disks assessed as mortality measured after 1 day	Tetranychus urticae	0.61 ug.mL-1
Resistance ratio of LC50 for spirodiclofen-resistant Tetranychus urticae SR-VP (two-spotted spider mite) larvae to LC50 for spirodiclofen-susceptible Tetranychus urticae LS-VL (two-spotted spider mite) larvae	Tetranychus urticae	0.8
Insecticidal activity against spirodiclofen-susceptible Tetranychus urticae LS-VL (two-spotted spider mite) larvae in kidney bean leaf disks assessed as mortality after 1 day	Tetranychus urticae	0.76 ug.mL-1
Resistance ratio, LC50 for larvae Panonychus ulmi HS to LC50 for larvae Panonychus ulmi PSR TK	Panonychus ulmi	10.0
Insecticidal activity against Panonychus ulmi PSR-TK in plum tree leaf assessed as mortality at larvae stage compound treated by spray application measured after 7 to 8 days treatment	Panonychus ulmi	10000.0 ug.mL-1
Insecticidal activity against Panonychus ulmi HS in plum tree leaf assessed as larvae mortality compound treated by spray application measured after 7 to 8 days treatment	Panonychus ulmi	0.15 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL1881674
FDA SRS	LBE5H21G6L
PubChem	153974
SureChEMBL	SCHEMBL27300

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).