Molecular properties of CNS and non-CNS drugs
mol. wt. | Class | pKaa | ClogD | PSA | |
|---|---|---|---|---|---|
| Å2 | |||||
| CNS drugs | |||||
| Buspirone | 386 | Basic | 7.5 | 3.39 | 69.64 |
| Caffeine | 194 | Neutral | -0.08 | 61.82 | |
| Carbamazepine | 236 | Neutral | 2.67 | 46.33 | |
| Carisoprodol | 260 | Neutral | 2.15 | 90.65 | |
| Chlorpromazine | 319 | Basic | 9.4 | 3.36 | 31.78 |
| Citalopram | 324 | Basic | 9.6 | 0.74 | 36.26 |
| Clozapine | 327 | Basic | 7.1 | 3.28 | 30.87 |
| Cyclobenzaprine | 275 | Basic | 9.2 | 4.42 | 3.24 |
| Diazepam | 285 | Neutral | 2.96 | 32.67 | |
| Ethosuximide | 141 | Neutral | 1.13 | 46.17 | |
| Fluoxetine | 309 | Basic | 10.1 | 1.83 | 21.26 |
| Fluvoxamine | 318 | Basic | 9.4 | 1.21 | 56.84 |
| Haloperidol | 376 | Basic | 8.3 | 2.57 | 40.54 |
| Hydrocodone | 299 | Basic | 8.5 | 1.20 | 38.77 |
| Hydroxyzine | 375 | Basic | 7.1 | 2.27 | 35.94 |
| Lamotrigine | 256 | Neutral | -0.19 | 90.71 | |
| Meprobamate | 218 | Neutral | 0.70 | 104.6 | |
| Methylphenidate | 233 | Basic | 10.6 | -0.28 | 38.33 |
| Metoclopramide | 300 | Basic | 9.6 | 0.18 | 67.59 |
| Midazolam | 326 | Neutral | 3.69 | 30.18 | |
| Morphine | 285 | Basic | 8.3 | 0.33 | 52.93 |
| Nortriptyline | 263 | Basic | 10.1 | 3.11 | 12.03 |
| Paroxetine | 329 | Basic | 10.3 | 1.19 | 39.72 |
| Phenytoin | 252 | Acid | 8.3 | 2.44 | 58.20 |
| Propoxyphene | 339 | Basic | 9.2 | 3.66 | 29.54 |
| Risperidone | 410 | Basic | 8.4 | 2.22 | 64.16 |
| 9-OH-Risperidone | 426 | Basic | 7.9 | 0.91 | 84.39 |
| Selegiline | 187 | Basic | 7.5 | 2.55 | 3.24 |
| Sertraline | 306 | Basic | 9.5 | 2.74 | 12.03 |
| Sulpiride | 341 | Basic | 8.9 | -1.12 | 110.1 |
| Thiopental | 242 | Acid | 7.8 | 2.84 | 90.29 |
| Trazodone | 372 | Basic | 7.2 | 1.60 | 45.78 |
| Venlafaxine | 307 | Basic | 9.3 | 2.49 | 32.70 |
| Zolpidem | 277 | Basic | 6.9 | 1.07 | 37.61 |
| Range | 141-426 | 6.9-10.6a | -1.12-4.42 | 3.24-110.1 | |
| Mean | 297 | 8.7a | 1.86 | 48.44 | |
| Non-CNS drugs | |||||
| Amiodarone | 645 | Basic | 9.4 | 6.64 | 42.68 |
| Loperamide | 477 | Basic | 8.1 | 4.22 | 43.78 |
| Loratadine | 383 | Neutral | 6.23 | 42.43 | |
| Prazosin | 383 | Basic | 7.0 | -0.01 | 107.0 |
| Prednisone | 358 | Neutral | 1.56 | 91.67 | |
| Quinidine | 324 | Basic | 9.3 | 1.58 | 45.59 |
| Ritonavir | 721 | Neutral | 4.94 | 202.3 | |
| Verapamil | 455 | Basic | 9.0 | 3.28 | 63.95 |
| Range | 358-721 | 7.0-9.4 | -0.01-6.64 | 42.43-202.3 | |
| Mean | 468 |
| 8.5a | 3.56 | 79.91 |
PSA, polar surface area; clogD, computed octanol/water partition coefficient.
↵ a pKa range and average reported only for bases, where indicated.