(1R)-TRANS-TETRAMETHRIN


UNII	99PWN9P00O
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	CXBMCYHAMVGWJQ-CABCVRRESA-N
Smiles	CC(=C[C@@H]1[C@@H](C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C)C
InChI	InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3/t14-,15+/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C19H25NO4
Molecular Weight	331.41
AlogP	3.45
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	5.0
Polar Surface Area	63.68
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	24.0

Assay Description	Organism	Bioactivity
Drug uptake in Spodoptera litura assessed as recovered drug level 0.2 ug/insect after 16 hr	Spodoptera litura	80.1 %
Drug uptake in Spodoptera litura assessed as recovered drug level 0.2 ug/insect after 8 hr	Spodoptera litura	84.9 %
Drug uptake in Spodoptera litura assessed as penetrated drug level 0.2 ug/insect after 16 hr	Spodoptera litura	35.2 %
Drug uptake in Spodoptera litura assessed as penetrated drug level 0.2 ug/insect after 8 hr	Spodoptera litura	21.2 %
Drug uptake in Spodoptera litura assessed as unchanged drug level 0.2 ug/insect after 8 hr	Spodoptera litura	60.3 %
Drug uptake in Spodoptera litura assessed as surface residue level 0.2 ug/insect after 16 hr	Spodoptera litura	44.9 %
Drug uptake in Spodoptera litura assessed as surface residue level 0.2 ug/insect after 8 hr	Spodoptera litura	63.7 %
Octanol-water partition coefficient, log P of the compound by shake-flask method	None	4.73

Cross References

Resources	Reference
ChEMBL	CHEMBL1892154
FDA SRS	99PWN9P00O
PubChem	24365
SureChEMBL	SCHEMBL2973441
ZINC	ZINC00000753

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).