Table 12 Predictive models parameters
Hydroxytyrosol | Oleuropein | Apigenin | Pinoresinol | ||
|---|---|---|---|---|---|
Physicochemical properties | Molecular Weight | 154.16 g/mol | 540.51 g/mol | 270.24 g/mol | 358.39 g/mol |
Formula | C8H10O3 | C25H32O13 | C15H10O5 | C20H22O6 | |
Rotatable bonds | 2 | 11 | 1 | 4 | |
H-bond acceptors | 3 | 13 | 5 | 6 | |
H-bond donors | 3 | 6 | 3 | 2 | |
Molar Refractivity | 41.42 | 127.28 | 73.99 | 94.90 | |
Topological polar surface area (TPSA) | 60.69 Å2 | 201.67 Å2 | 90.90 Å2 | 77.38 Å2 | |
Lipophilicity | Log Po/w (XLOGP3) | − 0.72 | − 0.45 | 3.02 | 2.28 |
Log Po/w (WLOGP) | 0.63 | − 0.63 | 2.58 | 2.54 | |
Log Po/w (MLOGP) | 0.60 | − 1.34 | 0.52 | 1.17 | |
Solubility | Log S (ESOL) | − 0.61 | − 2.30 | − 3.94 | − 3.58 |
Solubility (water) | 3.75e + 01 mg/ml; 2.43e−01 mol/l | 2.72e + 00 mg/ml; 5.03e−03 mol/l | 3.07e−02 mg/ml; 1.14e−04 mol/l | 9.52e−02 mg/ml; 2.66e−04 mol/l | |
Class | Very soluble | Soluble | Soluble | Soluble | |
Druglikeness | Lipinski (RO5) | Yes; 0 violation | No; 3 violations: MW > 500, NorO > 10, NHorOH > 5 | Yes; 0 violation | Yes; 0 violation |
Ghose | No; 1 violation: MW < 160 | No; 2 violations: MW > 480, WLOGP < −0.4 | Yes | Yes | |
Veber | Yes | No; 2 violations: Rotors > 10, TPSA > 140 | Yes | Yes | |
Egan | Yes | No; 1 violation: TPSA > 131.6 | Yes | Yes | |
Bioavailability Score | 0.55 | 0.11 | 0.55 | 0.55 | |
Leadlikness | Synthetic accessibility | 1.08 | 6.22 | 2.96 | 3.99 |