OPERA Models: Water Solubility

Prolyl histamine hydrochloride
179308-53-3 | DTXSID20170794

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Model Results

Predicted value: 9.83e-02 mol/L

Global applicability domain: Inside

Local applicability domain index: 0.49

Confidence level: 0.49

Model Performance

Scatterplot
Histogram
QMRF

Weighted KNN model

5-fold CV (75%) Training (75%) Test (25%)
Q2 RMSE R2 RMSE R2 RMSE
0.87 0.81 0.87 0.82 0.86 0.86

Nearest Neighbors from the Training Set

  • Hydantoin, 5-methyl-5-(2-piperidinoethyl)-

    Measured: 1.51e-01
    Predicted: 7.21e-02
  • 6-amino-5,5-diethylpyrimidine-2,4(3h,5h)-dione

    Measured: 4.01e-02
    Predicted: 2.10e-02
  • 2,6-Piperidinedicarboxamide

    Measured: 1.95
    Predicted: 9.11e-01
  • (S)-3-Isopropyl-2,5-piperazinedione

    Measured: 1.28e-01
    Predicted: 1.73e-01
  • Cymoxanil

    Measured: 4.49e-03
    Predicted: 6.87e-03