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 YPBUJSPCAGICDV-UHFFFAOYSA-N
Smiles CCOP(=O)(OCC)SCc1ccncc1
InChI
InChI=1S/C10H16NO3PS/c1-3-13-15(12,14-4-2)16-9-10-5-7-11-8-6-10/h5-8H,3-4,9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H16NO3PS
Molecular Weight 261.28
AlogP 1.52
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 7.0
Polar Surface Area 83.53
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 16.0
Assay Description Organism Bioactivity Reference
Inhibition of Electrophorus electricus (electric eel) acetylcholinesterase by Ellman method Electrophorus electricus 19600.0 nM
Inhibition of Equus caballus (horse) serum butyrylcholinesterase by Ellman's method Equus caballus 1280.0 nM
Selectivity ratio of IC50 for horse serum butyrylcholinesterase to IC50 for electric eel acetylcholinesterase None 15.3

Cross References

Resources Reference
ChEMBL CHEMBL2270702
PubChem 76319702