TABLE 1

Physicochemical properties and observed fumic versus predicted fumic for 27 commercial compounds


Name

Mr

cLogP

cLogD

Acidic pKa

Basic pKa

Measured fumic

Calculated fumic

Δa

NNb
Mean
S.E.
Albendazole 265 3.46 3.06 11.2 5.62 0.69 0.02 0.65 0.04 1
Amitriptyline 277 4.85 3.15 9.18 0.27 0.02 0.14 0.13 0
Carbamazepine 236 2.38 2.67 0.97 0.04 0.82 0.15 0
Chlorimipramine 315 5.92 3.54 9.46 0.09 0.01 0.08 0.01 0
Chlorpromazine 319 5.3 2.87 9.41 0.15 0.01 0.03 0.12 0
Clozapine 327 3.71 3.35 7.14 0.45 0.03 0.3 0.15 0
Colchicine 399 1.2 0.92 1.01 0.04 0.93 0.07 0
Desipramine 266 4.47 1.43 10.4 0.35 0.01 0.26 0.09 0
Diazepam 285 2.96 2.96 3.4 0.77 0.03 0.55 0.22 0
Erythromycin 734 1.61 2.08 8.16 0.84 0.02 0.85 0.01 0
Imipramine 280 5.04 2.79 9.49 0.35 0.02 0.57 0.22 0
Indomethacin 358 4.18 -0.16 3.96 0.91 0.03 0.72 0.19 0
Ketoconazole 531 3.38 2.71 6.33 0.27 0.08 0.27 0 0
Ketoprofen 254 2.76 -0.25 4.23 0.92 0.06 0.93 0.01 0
Midazolam 326 3.42 3.92 5.59 0.65 0.01 0.64 0.01 2
Pimozide 462 6.4 4.77 12 9.42 0.01 0.00 0.01 0 0
Piroxicam 331 1.89 -1.15 4.5 3.8 1.02 0.02 0.98 0.02 1
Prednisone 358 1.66 1.57 12.4 0.98 0.06 0.84 0.14 1
Promethazine 284 4.4 2.29 8.98 0.29 0.01 0.2 0.09 0
Propranolol 259 2.75 1.27 9.14 0.62 0.02 0.46 0.16 1
Quinidine 324 2.79 1.6 12.8 9.28 0.72 0.06 0.65 0.07 0
Sulindac 356 3.16 0.55 4.26 1.08 0.01 0.89 0.11 0
Tenidap 321 2.3 -0.16 4.5 0.63 0.03 0.95 0.32 0
Tolbutamide 270 2.5 0.39 5.12 0.96 0.06 0.98 0.02 0
Trimeprazine 298 4.8 2.53 9.34 0.23 0.01 0.12 0.11 0
Verapamil 455 4.47 2.33 8.97 0.59 0.03 0.43 0.16 1
Warfarin
308
2.9
0.61
4.5

0.80
0.08
0.85
0.05
0
  • a Difference between measured and calculated fumic.

  • b Number of nearest neighbors.