Table 3. Predicted Physicochemistry, Drug-likeness, Pharmacokinetics, and Medicinal Chemistry Properties of Retained Compoundsa.
| name | formula | MW | #HA | #AHA | #RB | #HBA | #HBD | MR | iLOGP | ESOL | ESOL class | GI-abs | BBB | Pgp | 1A2-i | 2C19-i | 2C9-i | 2D6-i | 3A4-i | #viol |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| ZINC15959779 | C27H29N3O5 | 475.54 | 35 | 12 | 3 | 6 | 4 | 140.23 | 3.13 | 2.77 × 10–5 | M | H | N | Y | N | N | N | Y | N | 0 |
| ZINC02274955 | C25H22N2O3 | 398.45 | 30 | 18 | 3 | 3 | 0 | 123.27 | 3.19 | 3.16 × 10–7 | P | H | Y | N | Y | Y | Y | N | Y | 0 |
| ZINC01805555 | C27H25N3O | 407.51 | 31 | 20 | 3 | 3 | 1 | 124.93 | 3.59 | 1.18 × 10–6 | M | H | Y | Y | Y | Y | Y | Y | Y | 0 |
| ZINC05397075 | C25H28N4O2 | 416.52 | 31 | 12 | 3 | 4 | 0 | 127.44 | 3.19 | 3.03 × 10–4 | S | H | Y | Y | N | N | N | Y | Y | 0 |
| ZINC08790433 | C28H23FN4O3 | 482.51 | 36 | 21 | 5 | 4 | 2 | 140.13 | 3.38 | 4.19 × 10–6 | M | H | N | Y | Y | Y | Y | Y | Y | 0 |
| ZINC12864636 | C27H19ClF3N3O2 | 509.91 | 36 | 21 | 3 | 5 | 1 | 137.34 | 3.71 | 7.44 × 10–8 | P | H | N | N | N | Y | Y | N | N | 2 |
| ZINC02121631 | C23H21N3O2 | 371.43 | 28 | 15 | 1 | 2 | 2 | 116.27 | 2.93 | 2.76 × 10–5 | M | H | Y | Y | Y | Y | Y | Y | Y | 0 |
| ZINC04081886 | C27H28N2O3 | 428.52 | 32 | 16 | 1 | 3 | 2 | 135.24 | 3.88 | 1.17 × 10–6 | M | H | Y | Y | N | Y | Y | N | Y | 0 |
| ZINC12881427 | C27H21N3O4 | 451.47 | 34 | 21 | 3 | 4 | 2 | 134.29 | 2.88 | 2.90 × 10–6 | M | H | N | Y | N | Y | Y | N | N | 0 |
| Testosterone | C19H28O2 | 288.42 | 21 | 0 | 0 | 2 | 1 | 85.36 | 2.9 | 1.91 × 10–4 | S | H | Y | N | N | N | N | N | N | 0 |
| B2-OPC/ZINC3954422 | C30H26O12 | 578.52 | 42 | 24 | 3 | 12 | 10 | 146.71 | 1.35 | 7.17 × 10–6 | M | L | N | N | N | N | N | N | Y | 3 |
Table presents parameters, calculated with the SwissADME online resource,31 related to the solubility, absorption, distribution, and interaction with drug metabolizing enzymes of the retained compounds. Testosterone and B2-OPC are also provided for comparison. Abbreviations: #HA, number of heavy atoms; #AHA, number of aromatic heavy atoms; #RB, number of rotatable bonds; #HBA, number of H-bond acceptors; #HBD, number of H-bond donors; ESOL, solubility in mol/L; M, moderately soluble; P, poorly soluble; S, soluble; GI-abs, gastrointestinal absorption; H, high; L, low; BBB-perm, blood–brain barrier permeant; Y, yes; N, no; Pgp, P-glycoprotein substrate; #viol, number of violations of Lipinski’s rule of five. Cytochrome inhibitor status designated as {CYP subtype}-i, for example, 1A2-i indicates CYP1A2 inhibitor.