Table 1 List of positive and negative hits with experimental values.

NA, not available.

NameWater solubilityConcentration (mg)Predicted by QSPRExperimental
LE 80LC 10LC 20LC 30LE (%)LC (%)
Positive hits
  PodophyllotoxinVery slightly soluble15NANANANA23.826.3
10111158.737.0
8111095.243.2
4110095.627.7
21100100.016.7
  RutinSlightly soluble15NANANANA3.95.6
1011116.56.1
8111045.126.5
4111060.319.5
2110074.513.0
  TeniposideInsoluble15NANANANA1.52.2
1011116.15.7
8111185.014.5
4111076.123.3
2110085.014.5
  DiosminSlightly soluble15NANANANAInsolubleInsoluble
101111InsolubleInsoluble
81110InsolubleInsoluble
41110InsolubleInsoluble
21100InsolubleInsoluble
Negative hits
  OlanzapineInsoluble15NANANANA9.712.7
1000006.15.8
800004.13.2
400007.02.7
2000042.37.8
  SimvastatinInsoluble15NANANANA5.07.0
10000019.916.6
8000087.241.1
4000074.623.0
2000087.214.8
  SpironolactoneInsoluble15NANANANA3.44.9
10000031.824.1
8000020.914.3
4000053.817.7
2000082.914.2
  TamibaroteneInsoluble15NANANANA0.91.3
1000002.01.9
800009.97.4
4000087.325.9
2000089.715.2