ACD/LogD Suite
vs. Experiment |
|
Results of Titrometric and Shake-Flask Measurements
on Selected Drugs Compared to ACD/LogD Predictions
(poster results presented at AAPS, Boston, November
1997)
| Drug |
Experiment LogD
(pH = 6.5) |
Calculated (ACD/Labs)
LogD
(pH = 6.5) |
| Titro. (pION) |
Shake-flask |
| 1 |
atenolol |
-2.72 |
-3.01 |
-2.7 |
| 2 |
benzoic acid |
-0.4 |
0.4 |
-0.4 |
| 3 |
captopril |
-1.62 |
-1.7 |
-1.19 |
| 4 |
carbamazepine |
NA |
1.88 |
2.67 |
| 5 |
cimetidine* |
-0.05 |
-0.3 |
-0.27 |
| 6 |
diclofenac sodium |
2 |
2.07 |
0.97 |
| 7 |
diltiazem |
1.4 |
1.25 |
2.2 |
| 8 |
enalapril |
-1.28 |
-0.78 |
1.57 |
| 9 |
famotidine* |
-0.9 |
-1.11 |
-2.08 |
| 10 |
flurbiprofen |
1.71 |
1.82 |
1.76 |
| 11 |
furosemide |
-0.3 |
-0.45 |
-0.45 |
| 12 |
hydrochlorothiazide |
-0.1 |
-0.01 |
-0.071 |
| 13 |
ibuprofen |
1.92 |
1.82 |
1.63 |
| 14 |
ketoprofen |
0.64 |
0.82 |
0.55 |
| 15 |
labetalol |
0.6 |
0.4 |
0.25 |
| 16 |
metoprolol |
-0.63 |
-0.87 |
-1.04 |
| 17 |
nadolol |
-2.4 |
-2.43 |
-1.49 |
| 18 |
naproxen |
0.98 |
1.06 |
0.9 |
| 19 |
naproxen sodium |
1.04 |
1.06 |
0.9 |
| 20 |
nortriptyline |
1.45 |
1.3 |
2.67 |
| 21 |
phenytoin |
2.24 |
2.34 |
2.52 |
| 22 |
piroxicam* |
0.5 |
0.66 |
-2.02 |
| 23 |
propoxyphene HCl |
1.55 |
1.63 |
2.89 |
| 24 |
propranolol |
0.75 |
0.31 |
0.31 |
| 25 |
ranitidine* |
-0.47 |
-0.52 |
-0.6 |
| 26 |
terfenadine |
2.91 |
3.58 |
4.09 |
* interference introduced by tautomeric forms
| 
