Descriptors for the compounds reported by Murakami et al. ( 2000 ) and the observed and predicted (using eq. 3) logPS values
Compound | Mechanism | Vsa_base | TPSA | Log D | Observed Log PS | Predicted Log PS | Fold of Error |
|---|---|---|---|---|---|---|---|
| Digoxin | P-gp | 0.00 | 203.06 | -0.30 | -4.1 | -3.7 | 3 |
| Hypoxanthine | 0.00 | 69.81 | -1.66 | -3.4 | -3.0 | 3 | |
| Methotrexate | 0.00 | 210.54 | -2.79 | -4.2 | -4.5 | 2 | |
| Phenylalanine | Uptake | 17.74 | 63.32 | -4.81 | -1.3 | -2.7 | 28 |
| Quinidine | P-gp | 0.00 | 45.59 | 0.46 | -2.7 | -2.2 | 4 |
| Theophylline | 0.00 | 69.30 | -1.11 | -2.8 | -2.8 | 1 | |
| Valproic acid | 0.00 | 37.30 | -1.10 | -2.1 | -2.5 | 3 | |
| Mannitol | 0.00 | 121.38 | -5.80 | -4.3 | -4.5 | 2 | |
| Sucrose | 0.00 | 189.53 | -5.12 | -4.8 | -4.9 | 1 | |
| Alanine | Uptake | 17.74 | 63.32 | -6.46 | -3.4 | -3.2 | 2 |
| Cyclosporine A | P-gp | 0.00 | 278.80 | 1.06 | -1.9 | -4.0 | 120 |
| Glibenclamide | 0.00 | 113.60 | 2.58 | -2.8 | -2.2 | 4 | |
| Glucose | Uptake | 0.00 | 118.22 | -4.30 | -2.2 | -4.1 | 83 |
| Iodoantipyrine | 0.00 | 23.55 | -0.13 | -1.1 | -2.1 | 11 | |
| Quinine | 0.00 | 45.59 | 0.46 | -2.6 | -2.2 | 3 | |
| Tolbutamide | 0.00 | 75.27 | 1.12 | -2.8 | -2.3 | 4 | |
| Vinblastine | P-gp | 0.00 | 154.10 | 2.00 | -3.5 | -2.7 | 7 |
| Warfarin | 0.00 | 63.60 | -0.67 | -2.0 | -2.6 | 4 | |
| Cimetidine | 17.05 | 88.89 | -1.15 | -4.1 | -2.0 | 120 | |
| Vincristine | P-gp | 0.00 | 171.17 | 0.61 | -3.1 | -3.2 | 1 |
| Thiourea |
| 0.00 | 84.13 | -1.99 | -3.5 | -3.2 | 2 |