Table 8.
In silico absorption, distribution, metabolism, excretion and toxicity (ADME/Tox) profile of the multifunctional hypotensive flaxseed peptides.
| Physicochemical properties |
Toxicity |
Lipophilicity |
Drug-likeness |
Pharmacokinetics |
|||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| mol. wt. (g/mol) | ROTB (n) | HBA (n) | HBD (n) | ESOL Log S | ToxinPred [SVM score] | TPSA (Å) | CLogPo/w | Bioavai-lability Score | Lipinski filter | GIA | P- glycoprotein substrate | CYP3A4 inhibitor | |
| Rule | <500 | <10 | <10 | <5 | – | <140 | <5 | – | – | – | – | – | |
| IR | 287.36 | 11 | 5 | 6 | 1.54 (HS) | Non-Toxin [-0.8] | 154.32 | −0.94 | 0.55 | Yes (1) | Low | No | No |
| KF | 293.36 | 10 | 5 | 4 | 0.51 (HS) | Non-Toxin [-0.8] | 118.44 | 0.11 | 0.55 | Yes (0) | High | No | No |
| LR | 302.37 | 13 | 6 | 7 | 1.86 (HS) | Non-Toxin [-0.8] | 180.34 | −1.57 | 0.55 | Yes (1) | Low | No | No |
| LW | 334.41 | 10 | 5 | 5 | −0.18 (VS) | Non-Toxin [-0.79] | 130.47 | 0.1 | 0.55 | Yes (0) | High | Yes | No |
| SF | 252.27 | 7 | 5 | 4 | 1.14 (HS) | Non-Toxin [-0.8] | 112.65 | −0.74 | 0.55 | Yes (0) | High | No | No |
| TF | 266.29 | 7 | 5 | 4 | 0.64 (HS) | Non-Toxin [-0.8] | 112.65 | −0.35 | 0.55 | Yes (0) | High | No | No |
| YA | 252.27 | 6 | 5 | 4 | 0.94 (HS) | Non-Toxin [-0.8] | 112.65 | −0.51 | 0.55 | Yes (0) | High | No | No |
| Aliskiren | 551.76 | 20 | 7 | 4 | −4.28 (MS) | – | 146.13 | 3.47 | 0.55 | Yes (1) | Low | Yes | Yes |
| Captopril | 217.29 | 4 | 3 | 1 | −1.14 (VS) | – | 96.41 | 0.62 | 0.56 | Yes (0) | High | No | No |
Abbreviations: CLog Po/w, logarithm of compound partition coefficient between n-octanol and water; CYP3A4, Cytochrome P450 3A4; ESOL, EStimated SOLubility based on (Delaney, 2004) with classes in bracket (HS-highly soluble, VS-very soluble, MS-moderately soluble, and VS-vey soluble); GIA, gastrointestinal absorption; HBA, hydrogen bond acceptors; HBD, hydrogen bond donors; Lipinski filter (with number of violations in bracket); Kp, permeability co-efficient; mol. wt., molecular weight; n, number; ROTB, rotatable bonds; SVM, support vector machine score based on (Gupta et al., 2013); TPSA, topological polar surface area.