Table 2.
ADME analyses of the selected bioactive compounds of S. mangifera fruit.
| Parameters | β-Amyrin | β-Sitosterol | Oleanolic Acid |
|---|---|---|---|
| Molecular weight | 426.72 g/mol | 414.71 g/mol | 456.70 g/mol |
| No. of heavy atoms | 31 | 30 | 33 |
| No. Aromatic atoms | 0 | 0 | 0 |
| Fraction Csp3 | 0.93 | 0.93 | 0.90 |
| No. rotatable bonds | 0 | 6 | 1 |
| No. H-bond acceptors | 1 | 1 | 1 |
| No. H-bond donors | 1 | 1 | 2 |
| Mol. Refractivity | 134.88 | 133.23 | 136.65 |
| TPSA | 20.23 Å2 | 20.23 Å2 | 57.53 Å2 |
| iLOGP | 4.74 | 4.79 | 3.89 |
| XLOGP | 39.1 | 59.3 | 47.49 |
| WLOGP | 8.17 | 8.02 | 7.23 |
| MLOGP | 6.92 | 6.73 | 5.82 |
| Silicos-IT Log P | 6.92 | 7.04 | 5.85 |
| Log P | 7.18 | 7.19 | 6.06 |
| ESOL Log S | −8.25 | −7.90 | −7.32 |
| Solubility (mg/mL) | 2.40 × 10−6 | 5.23 × 10−6 | 2.16 × 10−5 |
| Solubility (mol/L) | 5.62 × 10−9 | 1.26 × 10−8 | 4.74 × 10−8 |
| Class | Poorly soluble | Poorly soluble | Poorly soluble |
| Log S (Ali class) | −9.47 | −9.67 | −8.53 |
| Silicos-IT | −7.16 | −6.19 | −6.12 |
| Silicos-IT Class | Poorly soluble | Poorly soluble | Poorly soluble |
| GI absorption | Low | Low | Low |
| BBB permeant | No | No | No |
| Pgp substrate | No | No | No |
| CYP1A2 inhibitor | No inhibitor | No inhibitor | No inhibitor |
| CYP2C19 inhibitor | No inhibitor | No inhibitor | No inhibitor |
| CYP2C9 inhibitor | No inhibitor | No inhibitor | No inhibitor |
| CYP2D6 inhibitor | No inhibitor | No inhibitor | No inhibitor |
| CYP3A4 inhibitor | No inhibitor | No inhibitor | No inhibitor |
| Log Kp (skin permeation) | −2.41 cm/s | −2.20 cm/s | −3.77 cm/s |
| Lipinski No of violation | 1 | 1 | 1 |
| GHOS No of violation | 3 | 3 | 3 |
| Veber No of violation | Yes | Yes | Yes |
| Egan No. violation | 1 | 1 | 1 |
| Muegge No violation | 2 | 2 | 1 |
| Bioavailability Score | 0.55 | 0.55 | 0.85 |
| PAINS | 0 | 0 | 0 |
| BRENK | 1 | 1 | 1 |
| Lead likeness No. violation | 2 | 2 | 2 |
| Synthetic accessibility | 6.04 | 6.30 | 6.08 |