Table 2. Translocation Frequency and Permeability at 310 K Obtained from Values at 440 and 400 K, and Experimental Values of In Vitro Permeability (Papp) from Transwell Measurements.
| molecule | group | k (ns–1) 310 K | Psim,310 K (cm s–1) | Papp (cm s–1) | log Psim,310 K – log Papp |
|---|---|---|---|---|---|
| glycerol | 1 | 2.05 × 10–3 | 2.00 × 10–2 | 9.50 × 10–6 | 3.32 |
| temozolomide | 1 | 3.19 × 10–3 | 3.12 × 10–2 | 1.86 × 10–6 | 4.22 |
| caffeine | 1 | 3.34 × 10–3 | 3.27 × 10–2 | 2.10 × 10–5 | 3.19 |
| ethanol | 1 | 1.62 × 10–2 | 1.58 × 10–1 | 1.10 × 10–3 | 2.53 |
| propanol | 1 | 3.13 × 10–2 | 3.06 × 10–1 | 3.30 × 10–3 | 2.23 |
| doxorubicin | 1 | 4.78 × 10–3 | 4.68 × 10–2 | 1.00 × 10–7 | 5.67 |
| ethosuximide | 1 | 2.45 × 10–2 | 2.40 × 10–1 | 9.00 × 10–6 | 4.43 |
| atenolol | 2 | 4.79 × 10–7 | 9.38 × 10–6 | 1.30 × 10–6 | 2.37 |
| diazepam | 2 | 5.21 × 10–5 | 5.10 × 10–4 | 4.60 × 10–5 | 1.56 |
| nadolol | 2 | 1.28 × 10–6 | 1.25 × 10–5 | 3.30 × 10–7 | 3.02 |
| lacosamide | 2 | 1.87 × 10–4 | 2.61 × 10–3 | 1.60 × 10–5 | 3.02 |
| risperdal | 2 | 3.40 × 10–6 | 3.33 × 10–5 | 3.00 × 10–5 | 1.31 |
| rhodamine-123 | 2 | 8.49 × 10–5 | 8.31 × 10–4 | 0.80 × 10–7 | 4.80 |
| dilantin | 2 | 2.36 × 10–6 | 2.31 × 10–5 | 2.70 × 10–5 | 1.12 |
| ketoprofen | 2 | 4.43 × 10–6 | 8.68 × 10–5 | 8.00 × 10–5 | 1.17 |
| naproxen | 2 | 1.17 × 10–6 | 2.30 × 10–5 | 3.90 × 10–5 | 1.15 |
| nicotine | 2 | 1.10 × 10–2 | 2.16 × 10–1 | 1.78 × 10–4 | 3.55 |
| ibuprofen | 3 | 1.48 × 10–7 | 1.45 × 10–6 | 2.70 × 10–5 | 0.54 |
| effexor | 3 | 9.91 × 10–7 | 9.70 × 10–6 | 6.00 × 10–5 | 0.65 |
| ritalin | 3 | 2.75 × 10–4 | 2.69 × 10–3 | 2.47 × 10–5 | 2.77 |
| sertraline | 3 | 1.25 × 10–9 | 1.22 × 10–8 | 2.10 × 10–6 | –1.60 |
| duloxetine | 3 | 4.97 × 10–8 | 4.86 × 10–7 | 1.66 × 10–5 | 0.21 |
| bupropion | 3 | 1.21 × 10–7 | 1.18 × 10–6 | 4.75 × 10–5 | 0.09 |