Table 2 ADMET properties of phosphonate compounds 3a–g
Molecular weight (g/mol) | Blood–brain barrier (BBB) | %Human intestinal absorption (HIA +) | TPSA A2 | Log p | HBA | HBD | N rotatable | AMES toxicity | carcinogenicity | |
|---|---|---|---|---|---|---|---|---|---|---|
Acceptable ranges | ≤ 500 | NO | > 80% high < 30% low | ≤ 140 | < 5 | 2.0–20.0 | 0.0–6.0 | 10 ≤ | Nontoxic | Noncarcinogenic |
3a | 434.060 | NO | 89.7 | 89.91 | 2.45 | 7 | 2 | 9 | Nontoxic | Noncarcinogenic |
3b | 404.050 | NO | 90.5 | 80.68 | 2.52 | 6 | 2 | 8 | Nontoxic | Noncarcinogenic |
3c | 418.060 | NO | 95.6 | 69.68 | 2.85 | 6 | 1 | 9 | Nontoxic | Noncarcinogenic |
3d | 454.060 | NO | 99.7 | 80.68 | 3.7 | 6 | 2 | 8 | Nontoxic | Noncarcinogenic |
3e | 431.090 | NO | 66.4 | 63.69 | 3.14 | 6 | 1 | 9 | Nontoxic | Noncarcinogenic |
3f | 394.010 | NO | 89.5 | 60.45 | 2.59 | 5 | 1 | 8 | Nontoxic | Noncarcinogenic |
3g | 404.050 | NO | 92.6 | 80.68 | 2.66 | 6 | 2 | 8 | Nontoxic | Noncarcinogenic |