4-PROPYL-2,6,7-TRIOXA-1-PHOSPHA-BIC YCLO[2.2.2]OCTANE1-OXIDE

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Molecule Category Free-form
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 ...

Structure

InChI Key UQIFWHFHQUNJBT-UHFFFAOYSA-N
Smiles CCCC12COP(=O)(OC1)OC2
InChI
InChI=1S/C7H13O4P/c1-2-3-7-4-9-12(8,10-5-7)11-6-7/h2-6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H13O4P
Molecular Weight 192.15
AlogP 0.56
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 54.57
Heavy Atoms 12.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Ligand-gated ion channel GABA-A receptor
- - - - -7-34
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Musca domestica
- - - - -7-34

Cross References

Resources Reference
ChEMBL CHEMBL2287387
PubChem 93263
CONTENTS