Table 7.
Pharmacokinetic and drug-like profile of selected three phytochemicals estimated by Swiss ADME server.
| Chemical parameters | Phthalic acid, isobutyl octadecyl ester | Hexadecanoic acid,1(hydroxymethyl)1,2-ethanediylester | 2,Myristynoyl pantetheine |
|---|---|---|---|
| Molecular weight (MW) (g/mol) | 474.72 | 568.91 | 484.69 |
| Rotatable bonds | 23 | 34 | 21 |
| Hydrogen bond acceptors (HBAs) | 4 | 5 | 5 |
| Hydrogen bond donors (HBDs) | 0 | 1 | 4 |
| Molar refractivity (MR) | 145.14 | 174.09 | 136.31 |
| Total polar surface area (TPSA) (Å) | 52.60 | 72.83 | 141.03 |
| LogPo/w (iLOGP) | 6.03 | 8.17 | 4.53 |
| LogS (ESOL) | −7.83 | −9.97 | −4.86 |
| Solubility (mg/mL) | 7.05e – 06 | 6.12e + 08 | 6.67e − 03 |
| Class | Poorly soluble | Poorly soluble | Poorly soluble |
| GI absorption | Low | Low | Low |
| BBB permeant | No | No | No |
| P-gp substrate | No | Yes | Yes |
| CYP1A2 inhibitor | No | No | Yes |
| CYP2C19 | |||
| Inhibitor | No | No | Yes |
| CYP2C9 inhibitor | No | No | No |
| CYP2D6 inhibitor | No | No | No |
| CYP3A4 inhibitor | No | No | No |
| Log Kp (skin permeation) (cm/s) | 1.95 | 0.20 | -5.42 |
| Lipinski | 1 violation | ||
| MLOGP > 4.15 | 2 violations | ||
| MW > 500, MLOGP > 4.15 | No violations | ||
| Veber | No violations | No violations | Violations, TPSA > 140 |
| Bioavailability score | 0.55 | 0.17 | 0.85 |
| PAINS | No alert | No alert | No alert |
| Brenk | 1 alert | ||
| More_more_2_esters | 1 alert | ||
| More_more_2_esters | 2 alerts | ||
| Thioester, triple_bond | |||
| Synthetic accessibility | 4.14 | 5.91 | 5.36 |