Table 4. Molecular Descriptors of Siponimod.
| descriptor | value | source |
|---|---|---|
| PubChem CID | 44,599,207 | PubChem |
| molecular weight | 516.6 g/mol | PubChem |
| molecular formula | C29H35F3N2O3 | PubChem |
| hydrogen bond donor count (Lipinski) | 1 | ChEMBL |
| hydrogen bond acceptor count (Lipinski)a | 5 | ChEMBL |
| rotatable bonds count | 9 | ChEMBL |
| Log P | 4.76 | predicted by XLogP3 3.0 |
| Log P | 5.85 | predicted by ALOGPS 2.1 |
| Log D at pH 7 | 4.3 | predicted by Chemaxon logD predictor |
| Log D at pH 7.4 | 4.28 | ChEMBL |
| topological polar surface area | 62.1 Å2 | obtained from PubChem and computed by Cactvs 3.4.8.18 |
| mass intrinsic solubility | 1.2 × 10–4 g/L at pH 7 and 25°C | obtained from SciFinder scholar. Values are calculated by Advanced Chemistry Development (ACD/Laboratories) Software V11.02 (© 1994–2023 ACD/Laboratories) |
a
Different counts for hydrogen bond acceptors are present in different databases as the weak hydrogen bond accepting abilities of fluorine atoms are sometimes taken into account. The five hydrogen bond acceptor count denotes all oxygen and nitrogen atoms in the molecule as previously described.53