Table 3.
ADMET and drug-likeness properties of all docked molecules 3–20.
| Molecular Weight (g/mol) |
BBB Permeant |
% (HIA+) |
logp | TPSA A2 |
HBA | HBD | N Rotatable |
N Violations |
Volume A [3] |
GI Absorption | Bioavailability Score | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Reference Range | 130–500 | <25 Poor >80 High |
<5 | ≤140 | 2–20 | 0–6 | ≤10 | <5 | 500–2000 | |||
| 3 | 397.43 | No | 90 | 3.06 | 84.56 | 6 | 1 | 5 | 0 | 354.67 | High | 0.56 |
| 4 | 411.45 | No | 98 | 2.84 | 84.56 | 6 | 1 | 5 | 0 | 371.26 | High | 0.56 |
| 5 | 487.55 | No | 97 | 4.30 | 84.56 | 6 | 1 | 7 | 0 | 442.91 | High | 0.56 |
| 6 | 427.25 | No | 95 | 1.87 | 104.79 | 7 | 2 | 6 | 0 | 379.52 | High | 0.56 |
| 7 | 503.55 | No | 88 | 3.83 | 104.79 | 7 | 2 | 7 | 1 | 450.39 | High | 0.56 |
| 8 | 453.53 | No | 91 | 4.15 | 84.56 | 6 | 1 | 7 | 0 | 421.45 | High | 0.56 |
| 9 | 468.55 | No | 88 | 2.35 | 110.58 | 7 | 3 | 9 | 0 | 433.19 | High | 0.55 |
| 10 | 454.48 | No | 91 | 2.73 | 127.65 | 8 | 3 | 7 | 0 | 401.77 | High | 0.56 |
| 11 | 473.53 | No | 96 | 4.44 | 84.56 | 6 | 1 | 6 | 0 | 426.11 | High | 0.56 |
| 12 | 202.21 | Yes | 73 | 0.26 | 65.45 | 4 | 2 | 3 | 0 | 180.08 | High | 0.85 |
| 13 | 216.24 | Yes | 87 | 0.04 | 65.45 | 4 | 2 | 3 | 0 | 196.67 | High | 0.85 |
| 14 | 292.34 | Yes | 81 | 1.50 | 65.45 | 4 | 2 | 5 | 0 | 268.32 | High | 0.85 |
| 15 | 232.24 | No | 80 | -0.93 | 85.68 | 5 | 3 | 4 | 0 | 204.93 | High | 0.56 |
| 16 | 308.33 | No | 83 | 1.02 | 85.68 | 5 | 3 | 5 | 0 | 276.34 | High | 0.56 |
| 17 | 258.32 | Yes | 75 | 1.35 | 65.45 | 4 | 2 | 5 | 0 | 246.86 | High | 0.85 |
| 18 | 273.43 | No | 85 | -0.45 | 91.48 | 5 | 4 | 7 | 0 | 258.61 | High | 0.55 |
| 19 | 259.26 | No | 90 | -0.07 | 108.55 | 6 | 4 | 5 | 0 | 227.18 | High | 0.56 |
| 20 | 278.31 | No | 99 | 2.75 | 65.45 | 4 | 2 | 4 | 0 | 251.52 | High | 0.85 |
Abbreviations and acceptable ranges are as follows; HBA, number of hydrogen bond acceptors (2.0−20.0); HBD, number of hydrogen bond donors (0.0−6.0); logp, logarithm of partition coefficient between n-octanol and water (<5); N rotatable, number of rotatable bonds (≤10); TPSA, topological polar surface area (≤140); Mol wt.: (130–500); % (HIA+) Human oral absorption: >80% high, <25% low; Volume: (500–2000).