CYANOPHOS


UNII	2AB0Z99OXP
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	SCKHCCSZFPSHGR-UHFFFAOYSA-N
Smiles	COP(=S)(OC)Oc1ccc(cc1)C#N
InChI	InChI=1S/C9H10NO3PS/c1-11-14(15,12-2)13-9-5-3-8(7-10)4-6-9/h3-6H,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C9H10NO3PS
Molecular Weight	243.22
AlogP	2.19
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	4.0
Polar Surface Area	93.38
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	15.0

Assay Description	Organism	Bioactivity
Drug uptake in Spodoptera litura assessed as recovered drug level 0.2 ug/insect after 6 hr	Spodoptera litura	80.9 %
Drug uptake in Spodoptera litura assessed as recovered drug level 0.2 ug/insect after 1 hr	Spodoptera litura	76.6 %
Drug uptake in Spodoptera litura assessed as penetrated drug level 0.2 ug/insect after 6 hr	Spodoptera litura	72.8 %
Drug uptake in Spodoptera litura assessed as penetrated drug level 0.2 ug/insect after 1 hr	Spodoptera litura	39.2 %
Drug uptake in Spodoptera litura assessed as unchanged drug level 0.2 ug/insect after 1 hr	Spodoptera litura	34.3 %
Drug uptake in Spodoptera litura assessed as surface residue level 0.2 ug/insect after 6 hr	Spodoptera litura	8.1 %
Octanol-water partition coefficient, log P of the compound by shake-flask method	None	2.65
Drug uptake in Spodoptera litura assessed as surface residue level 0.2 ug/insect after 1 hr	Spodoptera litura	37.4 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2271089
FDA SRS	2AB0Z99OXP
PubChem	17522
SureChEMBL	SCHEMBL83422
ZINC	ZINC02035982

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).