Table 3. In silico ADMET properties of abietane-type resin acids (predicted with SwissADME and ADMETlab 3.0).
| Property | Callitrisic | Levopimaric | Palustric | Pimaric |
|---|---|---|---|---|
| Physicochemical | ||||
| MW (g mol−1) | 300.4 | 302.5 | 302.5 | 302.5 |
| Rotatable bonds | 2 | 2 | 2 | 2 |
| TPSA (Å2) | 37.3 | 37.3 | 37.3 | 37.3 |
| Log Po/w (consensus) | 4.36 | 4.34 | 4.39 | 4.56 |
| XLOGP3 | 4.80 | 4.78 | 4.48 | 5.55 |
| Drug-likeness | ||||
| Lipinski | 1 violation (logP) | 1 violation | 1 violation | 1 violation |
| Bioavailability score | 0.85 | 0.85 | 0.85 | 0.85 |
| Absorption & distribution | ||||
| GI absorption | High | High | High | High |
| BBB permeant | Yes | Yes | Yes | Yes |
| P-gp substrate | Yes | No | No | No |
| Metabolism (CYP inhibition) | 2C19, 2C9 | 2C19, 2C9 | 2C19, 2C9 | 2C19, 2C9 |
| Excretion | ||||
| CLplasma (mL min−1 kg−1) | 3.15 | 3.26 | 2.82 | 2.76 |
| t 1/2 (h) | 0.88 | 0.72 | 0.77 | 1.00 |
| Toxicity (probability 0–1) | ||||
| AMES mutagenicity | 0.21 | 0.10 | 0.13 | 0.10 |
| hERG blocker | 0.09 | 0.05 | 0.01 | 0.02 |
| Hepatotoxicity | 0.76 | 0.65 | 0.61 | 0.59 |
| Nephrotoxicity | 0.86 | 0.81 | 0.91 | 0.71 |
| Neurotoxicity | 0.09 | 0.05 | 0.02 | 0.02 |
| Carcinogenicity | 0.86 | 0.63 | 0.74 | 0.77 |