Table 1.
Central nervous system MPO calculations for Oxa12 and Nec-1.
| Oxa12 | Nec-1 | ||||||
|---|---|---|---|---|---|---|---|
| Physiochemical Descriptor | Individual Score | Score CNS MPO | Physiochemical Descriptor | Individual Score | Score CNS MPO | ||
| MW | 391.43 | 0.8 | 3.6 | MW | 259.33 | 1.0 | 5.5 |
| clogP | 5.29 | 0 | clogP | 1.66 | 1.0 | ||
| clogD7.4 | 5.69 | 0 | clogD7.4 | 1.66 | 1.0 | ||
| TPSA | 67.34 | 1.0 | TPSA | 48.13 | 1.0 | ||
| HBD | 1 | 0.8 | HBD | 2 | 0.5 | ||
| pKa | 5.34 | 1.0 | pKa | 0 | 1.0 | ||
MW, molecular weight; clogP, calculated logP (n-octanol/buffer distribution coefficient) using Molinspiration desktop property calculator (https://www.molinspiration.com/cgi-bin/properties, accessed on 15 April 2021); clogD7.4, distribution coefficient at pH 7.4; TPSA, topological polar surface area; HDB, number of hydrogen bond donor atoms; pKa, acidity constant of ionizable function.