Table 4.
ADMET and Pharmacokinetic properties of the compounds.
| Compounds/parameters | Molecular weight (g/mol) | Blood–brain barrier (log BBB) | Caco-2 permeability (Caco2 +) | %Human intestinal absorption (HIA +) | TPSA A2 | logp | HBA | HBD | N rotatable | GI absorption | Oral rat acute toxicity (LD50) | AMES toxicity | Carcinogenicity |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Acceptable ranges | ≤ 500 |
> 0.3 great < − 1 poor |
> 0.9 great | > 80% high < 30% low | ≤ 140 | < 5 | 2.0–20.0 | 0.0–6.0 | ≤ 10 | Up to 3 mol/kg | Nontoxic | Noncarcinogenic | |
| 3a | 476.627 | − 0.90 | 0.555 | 88.106 | 69.12 | 2.97 | 4 | 4 | 5 | High | 2.54 | Nontoxic | Noncarcinogenic |
| 3b | 426.523 | − 1.38 | 0.42 | 82.633 | 99.27 | 2.73 | 6 | 4 | 4 | High | 2.76 | Nontoxic | Noncarcinogenic |
| 4a | 479.62 | − 1.40 | 1.284 | 89.701 | 85.44 | 3.37 | 3 | 4 | 5 | High | 2.49 | Nontoxic | Noncarcinogenic |
| 4b | 442.58 | − 1.52 | 1.208 | 87.711 | 82.20 | 3.18 | 3 | 4 | 4 | High | 2.42 | Nontoxic | Noncarcinogenic |
| 5a | 513.667 | − 0.589 | 0.628 | 90.035 | 72.36 | 2.47 | 7 | 3 | 6 | High | 2.60 | Nontoxic | Noncarcinogenic |
| 5b | 476.627 | − 0.90 | 0.555 | 88.106 | 69.12 | 3.30 | 3 | 3 | 5 | High | 2.54 | Nontoxic | Noncarcinogenic |
| 6a | 437.569 | − 0.73 | 0.878 | 87.869 | 81.14 | 3.16 | 3 | 4 | 5 | High | 2.60 | Nontoxic | Noncarcinogenic |
| 6b | 400.52 | − 0.85 | 0.813 | 85.941 | 77.91 | 2.86 | 3 | 4 | 4 | High | 2.55 | Nontoxic | Noncarcinogenic |
TPSA: total polar surface area, GI: Gastrointestinal, BBB: Blood brain barrier, HBA: Hydrogen bond acceptor, HBD: Hydrogen bond donor, Logp: octanol/water partition coefficient.