TEST Model Calculation Details: Vapor Pressure

Structural image of 2,8-dimethyl-1,5-naphthyridine
Chemical Identifiers
Preferred name: 2,8-dimethyl-1,5-naphthyridine
DTXSID: DTXSID40465351
DTXCID: DTXCID30416170
CASRN: 764717-59-1
Molecular weight: 158.204
Model Results
Model name: TEST_VP
Model source: TEST5.1.3
Property name: Vapor Pressure
Property description: The pressure exerted by a vapor in thermodynamic equilibrium with the liquid phase in a closed system at a given temperature
Experimental value: Experimental value from TEST5.1.3
 N/A
Predicted value: Predicted value from the model
3.51E-03 mmHg
Combined applicability domain:  Combined applicability domain from multiple AD measures
Compound is inside TEST applicability domains
Consensus predictions
Predictions used in consensus prediction
Method Predicted value log10(mmHg)
Hierarchical clustering -2.53
Group contribution -2.78
Nearest neighbor -2.06
Consensus -2.45
Model Performance
Vapor Pressure Model Results Histogram of Vapor Pressure Data
Consensus model statistics
Training (80%) Test (20%)
R2 RMSE MAE Coverage R2 RMSE MAE Coverage
0.97 0.61 0.40 0.98 0.95 0.82 0.50 0.97

Nearest Neighbors from Test Set
Prediction results for nearest neighbors from the test set
Results for entire set vs
results for similar chemicals
Chemicals MAE*
Entire set 0.50
Similarity coefficient ≥ 0.5 0.42
*Mean absolute error in log10(mmHg)
Color legend
Color Range*
SC ≥ 0.9
0.8 ≤ SC < 0.9
0.7 ≤ SC < 0.8
0.6 ≤ SC < 0.7
0.6 < SC
*SC = similarity coefficient
Neighbor values in log10(mmHg)
Test chemical
Measured: N/A
Predicted: -2.45
Structural image of 2,8-dimethyl-1,5-naphthyridine
2,8-dimethyl-1,5-naphthyridine 		Similarity: 0.74
Measured: -3.87
Predicted: -4.19
Structural image of Acridine
Acridine 		Similarity: 0.63
Measured: -4.77
Predicted: -3.90
Structural image of 5-Aminoquinoline
5-Aminoquinoline 		Similarity: 0.53
Measured: -2.01
Predicted: -2.08
Structural image of Naphthalene, 1-bromo-
Naphthalene, 1-bromo-
Nearest Neighbors from Training Set
Prediction results for nearest neighbors from the training set
Results for entire set vs
results for similar chemicals
Chemicals MAE*
Entire set 0.40
Similarity coefficient ≥ 0.5 0.26
*Mean absolute error in log10(mmHg)
Color legend
Color Range*
SC ≥ 0.9
0.8 ≤ SC < 0.9
0.7 ≤ SC < 0.8
0.6 ≤ SC < 0.7
0.6 < SC
*SC = similarity coefficient
Neighbor values in log10(mmHg)
Test chemical
Measured: N/A
Predicted: -2.45
Structural image of 2,8-dimethyl-1,5-naphthyridine
2,8-dimethyl-1,5-naphthyridine 		Similarity: 0.93
Measured: -2.10
Predicted: -2.23
Structural image of Quinoline, 2,4-dimethyl-
Quinoline, 2,4-dimethyl- 		Similarity: 0.90
Measured: -2.02
Predicted: -1.98
Structural image of 2-Methylquinoline
2-Methylquinoline 		Similarity: 0.89
Measured: -2.05
Predicted: -1.98
Structural image of 7-Methylquinoline
7-Methylquinoline 		Similarity: 0.89
Measured: -2.19
Predicted: -1.96
Structural image of 6-Methylquinoline
6-Methylquinoline 		Similarity: 0.89
Measured: -2.20
Predicted: -1.97
Structural image of Lepidine
Lepidine
Similarity: 0.88
Measured: -1.60
Predicted: -1.88
Structural image of 8-Methylquinoline
8-Methylquinoline 		Similarity: 0.75
Measured: -4.68
Predicted: -3.95
Structural image of Phenanthridine
Phenanthridine 		Similarity: 0.75
Measured: -3.66
Predicted: -4.06
Structural image of Benzo[h]quinoline
Benzo[h]quinoline 		Similarity: 0.73
Measured: -1.22
Predicted: -1.53
Structural image of Quinoline
Quinoline 		Similarity: 0.72
Measured: -4.25
Predicted: -4.04
Structural image of Benzo(f)quinoline
Benzo(f)quinoline