Table 2.
Physicochemical descriptors used in the QSAR study.
| Compounds | Dreiding Energy kcal/mol | Dipolo (Debye) | Molar Refractivity | Surface Tension (dyne/cm) | Volume (A3) | Minimal Projection Area (A2) | Maximal Projection Area (A2) | Molar Volume (cm3) | Log P | Pi Energy | Boiling Point C HectoPascal | Polarizability ×10−24 cm3) | Enthalpy of Vaporization (Kj/mol) | Polar Surface Area (A2) | Solvent Accessible Surface Area | pKa |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| thymoquinone | 34.46 | 0.12 | 48.89 | 35.8 | 159 | 32.29 | 53.09 | 154.1 | 2.33 | 12.42 | 309 | 18.1 | 46.9 | 34.14 | 245.95 | −7.75 |
| carvone | 35 | 3.2 | 47.17 | 29.8 | 156.9 | 31.02 | 50.97 | 159.8 | 2.27 | 7.81 | 307 | 18 | 46.7 | 17.07 | 248.75 | −4.66 |
| pulegone | 40.89 | 2.88 | 47.13 | 29.5 | 164.5 | 31.96 | 53.06 | 164.8 | 2.56 | 5.81 | 298 | 18.2 | 46 | 17.07 | 277.53 | −4.43 |
| dihydrocarvone | 27.07 | 2.79 | 46.3 | 27.98 | 164.9 | 31.45 | 51.84 | 168.47 | 3.22 | 5.3 | 294 | 18.19 | 45.79 | 17.07 | 274.86 | −7.42 |
| menthone | 27.39 | 2.73 | 46.52 | 27.3 | 172.6 | 30.28 | 57.81 | 175.1 | 2.63 | 3.3 | 273 | 18.4 | 44.1 | 17.07 | 300.97 | −7.42 |
| verbenone | 92.48 | 3.79 | 45.37 | 29.46 | 154.3 | 34.84 | 46.84 | 151.4 | 2.14 | 5.81 | 302 | 17.48 | 46.41 | 17.07 | 253.13 | −4.73 |
| thujone | 146.8 | 2.76 | 44.54 | 35 | 160.1 | 34.23 | 47.95 | 150.8 | 1.9 | 3.3 | 266 | 17.6 | 43.7 | 17.07 | 283.79 | −7.42 |
| camphor | 51.95 | 3.02 | 44.49 | 31.6 | 161.3 | 37.48 | 42.7 | 154.9 | 2.13 | 3.3 | 275 | 17.6 | 44.4 | 17.07 | 284.25 | −7.49 |
The descriptors were obtained by [20].