3-OCTYLTHIO-1,1,1-TRIFLUOROPROPAN-2-ONE


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	WMQHRXUKAYSPPK-UHFFFAOYSA-N
Smiles	CCCCCCCCSCC(=O)C(F)(F)F
InChI	InChI=1S/C11H19F3OS/c1-2-3-4-5-6-7-8-16-9-10(15)11(12,13)14/h2-9H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C11H19F3OS
Molecular Weight	256.33
AlogP	4.62
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	10.0
Polar Surface Area	42.37
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	16.0

Assay Description	Organism	Bioactivity
Solubility of the compound in sodium phosphate buffer at pH 7.4	None	200000.0 nM
Inhibition of Sus scrofa (pig) carboxylesterase isolated from liver in using p-nitrophenyl acetate as substrate incubated for 5 min prior to substrate addition measured for 2 min by spectrophotometric analysis	Sus scrofa	36.8 nM
Inhibition of carboxylesterase in Fischer 344 Rattus norvegicus (rat) liver microsomes using p-nitrophenyl acetate as substrate incubated for 5 min prior to substrate addition measured for 2 min by spectrophotometric analysis	Rattus norvegicus	37.2 nM
Inhibition of Trichoplusia ni (cabbage looper) juvenile hormone esterase isolated from fifth-intsar larval stage using [3H]JH 3 as substrate incubated for 10 min prior to substrate addition measured after 15 min by liquid scintillation counting	Trichoplusia ni	1.6 nM
Toxicity in Swiss Mus musculus (mouse) measured after 6 days	Mus musculus	1.0 g/Kg
Inhibition of juvenile hormone esterase	None	2.4 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL89506
PDB	TFC
PubChem	146089
SureChEMBL	SCHEMBL4224604

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).