Table 5.
PASS analysis of identified bioactive chemicals from MOL extract
| S. no | Phytoconstituents | % Absorptiona (> 50%) | Topological polar surface area (TPSA) (Å)2, b (< 160 Å) |
MW (≤ 500) | c logPc (≤ 5) | Heavy atom count (n atoms) | Hydrogen bond donors (nOHNH) (≤ 5) | Hydrogen bond acceptors (nON) (≤ 10) | Number of rotatable bonds (≤ 10) | Lipinski’s violation |
|---|---|---|---|---|---|---|---|---|---|---|
| 1 | N-(3-Aminopropyl)morpholine | 95.72 | 38.49 | 144.2 | − 0.75 | 10 | 2 | 3 | 3 | 0 |
| 2 | 2-Benzylpiperidine | 104.84 | 12.03 | 175.28 | 2.80 | 13 | 1 | 1 | 2 | 0 |
| 3 | Guanosine | 53.96 | 159.52 | 283.24 | 2.02 | 20 | 6 | 10 | 2 | 1 |
| 4 | Hexatriacontane | 0.0 | 0.0 | 506.99 | 10.47 | 36 | 0 | 0 | 33 | 2 |
| 5 | 2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-6-chromanol | 79.00 | 86.95 | 322.41 | − 0.74 | 23 | 2 | 7 | 3 | 0 |
| 6 | beta.-Tocopherol | 98.83 | 29.46 | 416.69 | 8.98 | 30 | 1 | 2 | 12 | 1 |
| 7 | gamma.-Tocopherol | 98.83 | 29.46 | 416.69 | 8.98 | 30 | 1 | 2 | 12 | 1 |
| 8 | Campesterol | 102.02 | 20.23 | 400.69 | 8.30 | 29 | 1 | 1 | 5 | 1 |
| 9 | dl-.alpha.-Tocopherol | 98.83 | 29.46 | 430.72 | 9.04 | 31 | 1 | 2 | 12 | 1 |
| 10 | Stigmasta-5,22-dien-3-ol, (3.beta.,22e)- | 102.02 | 20.23 | 412.70 | 7.87 | 30 | 1 | 1 | 5 | 1 |
| 11 | BetaSitosterol | 102.02 | 20.23 | 414.72 | 8.62 | 30 | 1 | 1 | 6 | 1 |
| 12 | Fucosterol | 102.02 | 20.23 | 412.70 | 7.69 | 30 | 1 | 1 | 5 | 1 |
| 13 | Lupeol | 102.02 | 20.23 | 426.73 | 8.29 | 31 | 1 | 1 | 1 | 0 |
| 14 | Hexacosane | 0.0 | 0.00 | 366.72 | 9.91 | 26 | 0 | 0 | 23 | 1 |
| 15 | Squalene | 0.0 | 0.00 | 410.73 | 9.62 | 30 | 0 | 0 | 15 | 1 |
| 16 | E,E,Z-1,3,12-Nonadecatriene-5,14-diol | 95.04 | 40.46 | 294.48 | 5.95 | 21 | 2 | 2 | 14 | 1 |
RULE:
aPercentage absorption was calculated as: % Absorption = 109- [0.345 × TPSA]
bTopological polar surface area (defined as a sum of surfaces of polar atoms in a molecule)
cLogarithm of compound partition coefficient between n-octanol and water