Table 1. Compounds Selected for Study, as Well as Relevant Physical and Chemical Propertiesa.
| classb | compound | TDMb | Cb [g L–1] | Mc [Da] | Log Pc | TPSAc [nm2] | H-Bdc |
|---|---|---|---|---|---|---|---|
| anti-convulsant | lacosamide (La) | + | 8.3 × 10–3 | 250 | –0.02 | 0.674 | 2 |
| licarbazepine (Li) | ++ | 2.9 × 10–2 | 254 | 1.73 | 0.666 | 2 | |
| rufinamide (Ru) | ++ | 2.5 × 10–2 | 238 | 1.27 | 0.738 | 1 | |
| zonisamide (Zo) | ++ | 3.3 × 10–2 | 212 | 0.11 | 0.862 | 1 | |
| anti-depressant | amitriptyline (Am) | +++ | 1.7 × 10–4 | 277 | 4.81 | 0.032 | 0 |
| citalopram (Ci) | +++ | 9.2 × 10–5 | 324 | 3.76 | 0.363 | 0 | |
| clomipramine (Cl) | +++ | 3.8 × 10–4 | 315 | 4.88 | 0.065 | 0 | |
| fluoxetine (Fl) | + | 4.2 × 10–4 | 309 | 4.17 | 0.213 | 1 | |
| nortriptyline (No) | +++ | 1.4 × 10–4 | 263 | 4.43 | 0.120 | 1 | |
| sertraline (Se) | ++ | 1.3 × 10–4 | 306 | 5.15 | 0.120 | 1 | |
| vortioxetine (Vo) | ++ | 3.3 × 10–5 | 298 | 4.76 | 0.153 | 1 | |
| anti-psychotic | haloperidol (Ha) | +++ | 8.3 × 10–6 | 376 | 3.66 | 0.405 | 1 |
| paliperidone (Pa) | ++ | 5.0 × 10–5 | 426 | 1.76 | 0.822 | 1 | |
| risperidone (Ri) | ++ | 5.0 × 10–5 | 410 | 2.63 | 0.619 | 0 | |
| anti-addictive | methadone (Me) | ++ | 5.0 × 10–4 | 309 | 5.01 | 0.203 | 0 |
| fluorophore | fluorescein (F*) | 2.8 × 10–4 | 330 | 3.01 | 0.895 | 0 | |
| Nile blue (N*) | 2.7 × 10–4 | 318 | 3.85 | 0.504 | 1 | ||
| TAMRA (T*) | 3.6 × 10–4 | 430 | –0.29 | 0.929 | 1 |
a
TDM, therapeutic drug monitoring; C, concentration in our study; M, molar mass; P, octanol–water partition coefficient; TPSA, topological polar surface area; H-Bd, H-bond donor count; and TAMRA, carboxytetramethylrhodamine.
b
Classifications and TDM ratings [from potentially useful (o) to strongly recommended (+++)] are adapted from Hiemke et al., whose upper therapeutic range limits (in plasma) we used to select concentrations (at 5/6th).55
c
Physical properties are derived from ChemAxon Chemicalize.56