Table 15 Comparison of actual values against predictions for Molar refractivity, Polarizability, and Molar weight.
From: A graph-based computational approach for modeling physicochemical properties in drug design
Properties | Molar refractivity | Polarizability | Molar weight | ||||||
|---|---|---|---|---|---|---|---|---|---|
Drug molecules | Linear | Quadratic | Actual | Linear | Quadratic | Actual | Linear | Quadratic | Actual |
Norfloxacin | 84.183 | 83.472 | 80.7 | 33.369 | 33.545 | 32 | 334.77 | 334.858 | 319.33 |
Ciprofloxacin | 89.908 | 89.724 | 83.3 | 35.636 | 36.126 | 33 | 355.904 | 355.258 | 331.34 |
Gemifloxacin | 98.903 | 100.104 | 94.9 | 39.198 | 40.418 | 37.6 | 389.115 | 386.68 | 389.4 |
Chlorpyrifos | 70.28 | 69.43 | 77.2 | 27.864 | 27.769 | 30.6 | 283.443 | 284.011 | 350.6 |
Dimethoate | 55.56 | 56.326 | 53.7 | 22.036 | 22.408 | 21.3 | 229.098 | 228.157 | 229.26 |
Phorate | 63.738 | 63.382 | 68.1 | 25.274 | 25.29 | 27 | 259.29 | 259.443 | 260.35 |
Monocrotophos | 59.649 | 59.784 | 50.1 | 23.655 | 23.819 | 19.9 | 244.194 | 243.88 | 223.16 |
Thiram | 55.56 | 56.326 | 67.9 | 22.036 | 22.408 | 26.9 | 229.098 | 228.157 | 240.4 |
Azoxystrobin | 93.996 | 94.358 | 106.2 | 37.255 | 38.041 | 42.1 | 371 | 369.637 | 403.4 |
Atrazine | 61.284 | 61.206 | 58.5 | 24.303 | 24.401 | 23.2 | 250.232 | 250.125 | 215.7 |
Chlorothalonil | 62.92 | 62.651 | 55.2 | 24.95 | 24.991 | 21.9 | 256.27 | 256.343 | 265.9 |
Warfarin | 84.183 | 83.472 | 84.4 | 33.369 | 33.545 | 33.5 | 334.77 | 334.858 | 308.33 |
