Table 3.
Pharmacological profile of the 23 ligand molecules passing the Lipinski’s RO5, as derived from the SwissADME webserver.
| Compounds | Molecular Weight a (g/mol) | Hydrogen Bond Acceptors b | Hydrogen Bond Donors c | MlogP d | Molar Refractivity e | No. of Lipinski Violations f |
|---|---|---|---|---|---|---|
| <500 | ≤10 | ≤5 | <5 | 40–130 | ≤1 | |
| 3-Butynoic acid | 84.07 | 2 | 1 | 0.38 | 21.28 | 1 |
| Tetradecamethylcycloheptasiloxane | 519.08 | 7 | 0 | −1.54 | 129.97 | 1 |
| Trimethylsilyl 2,6-bis[(trimethylsilyl)oxy]benzoate | 370.66 | 4 | 0 | 2.97 | 103.15 | 0 |
| Lorazepam, 2TMS derivative | 465.52 | 4 | 0 | 4.66 | 134.90 | 1 |
| Hexadecanoic acid, 2-hydroxy-1-(hydroxymethyl)ethyl ester | 330.50 | 4 | 2 | 3.18 | 97.06 | 0 |
| Cyanoacetic acid | 85.06 | 3 | 1 | −0.96 | 18.06 | 1 |
| Methyl 11-bromoundecanoate | 279.21 | 2 | 0 | 3.56 | 68.95 | 0 |
| Azetidin-2-one 3,3-dimethyl-4-(1-aminoethyl)- | 142.20 | 2 | 2 | 0.72 | 43.01 | 0 |
| 3-Azabicyclo[3.2.2]nonane | 125.21 | 1 | 1 | 1.83 | 43.06 | 0 |
| Phytol, acetate | 338.57 | 2 | 0 | 5.47 | 108.68 | 1 |
| Hexadecanoic acid, methyl ester | 270.45 | 2 | 0 | 4.44 | 85.12 | 0 |
| 11-Oxa-dispiro[4.0.4.1]undecan-1-ol | 168.23 | 2 | 1 | 1.52 | 46.16 | 0 |
| 9,12-Octadecadienoic acid (Z,Z)-, methyl ester | 294.47 | 2 | 0 | 4.70 | 93.78 | 0 |
| 6-Octadecenoic acid, methyl ester, (Z)- | 296.49 | 2 | 0 | 4.80 | 94.26 | 0 |
| Phytol | 296.53 | 1 | 1 | 5.25 | 98.94 | 1 |
| Methyl stearate | 298.50 | 2 | 0 | 4.91 | 94.73 | 0 |
| Pseduosarsasapogenin-5,20-dien | 414.62 | 3 | 2 | 4.42 | 123.27 | 0 |
| Octadecanoic acid, 2,3-dihydroxypropyl ester | 358.56 | 4 | 2 | 3.63 | 106.67 | 0 |
| 13-Docosenamide, (Z)- | 337.58 | 1 | 1 | 5.06 | 110.30 | 1 |
| Campesterol | 400.68 | 1 | 1 | 6.54 | 128.42 | 1 |
| 4-Campestene-3-one | 398.66 | 1 | 0 | 6.43 | 127.46 | 1 |
| 4,22-Cholestadien-3-one | 382.62 | 1 | 0 | 6.13 | 122.18 | 1 |
| 1,2-Bis(trimethylsilyl)benzene | 222.47 | 0 | 0 | 4.13 | 72.40 | 0 |