OPERA Models: Water Solubility

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Prolyl histamine hydrochloride
179308-53-3 | DTXSID20170794

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

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