Table 5 Physicochemical properties of oleocanthal, oleacein, luteolin, tyrosol, ezetimibe, and bempedoic acid.
Physicochemical properties | Oleocanthal | Oleacein | Luteolin | Tyrosol | Ezetimibe | Bempedoic acid |
|---|---|---|---|---|---|---|
Formula | C17H20O5 | C17H20O6 | C15H10O6 | C8H10O2 | C24H21F2NO3 | C19H36O5 |
Molecular weight g/mol | 304.34 | 320.34 | 286.24 | 138.16 | 409.43 | 344.49 |
Num. heavy atoms | 22 | 23 | 21 | 10 | 30 | 24 |
Num. arom. heavy atoms | 6 | 6 | 16 | 6 | 18 | 0 |
Fraction Csp3 | 0.35 | 0.35 | 0.00 | 0.25 | 0.21 | 0.89 |
Num. rotatable bonds | 10 | 10 | 1 | 2 | 6 | 14 |
Num. H-bond acceptors | 5 | 6 | 5 | 2 | 5 | 5 |
Molar Refractivity | 82.71 | 84.73 | 76.01 | C8H10O2 | 112.97 | 97.63 |
TPSA (Ų) | 80.67 | 100.90 | 111.13 Š| 138.16 | 60.77 | 94.83 |
Log Po/w (XLOGP3) | 1.47 | 1.70 | 2.53 | 0.43 | 3.96 | 4.77 |
Lipinski | Yes; 0 violation | Yes; 0 violation | Yes; 0 violation | Yes; 0 violation | Yes; 1 violation: MLOGP > 4.15 | Yes; 0 violation |
Ghose | Yes | Yes | Yes | No; 2 violations: MW < 160, MR < 40 | Yes | Yes |
Veber | Yes | Yes | Yes | Yes | Yes | No; 1 violation: Rotors > 10 |
Egan | Yes | Yes | Yes | Yes | Yes | Yes |
Muegge | Yes | Yes | Yes | No; 1 violation: MW < 200 | Yes | Yes |
Bioavailability Score | 0.55 | 0.55 | 0.55 | 0.55 | 0.55 | 0.56 |
Leadlikeness | No; 1 violation: Rotors > 7 | No; 1 violation: Rotors > 7 | Yes | No; 1 violation: MW < 250 | No; 2 violations: MW > 350, XLOGP3 > 3.5 | No; 2 violations: Rotors > 7, XLOGP3 > 3.5 |
Synthetic accessibility | 3.08 | 3.16 | 3.02 | 1.00 | 3.37 | 2.69 |
