Table 2.
Data on Lipinski's rule violations.
| Citronelal Derivatives | |||||
|---|---|---|---|---|---|
| ID | Molecular Weight | Num. H-bond Acceptors | Num. H-bond Donnors | Log P | Violations |
| C1-Methoxycitronellal | 186.294 | 2 | 0 | 2.5696 | 0 |
| C2-D-Citronellal | 154.252 | 1 | 0 | 3.1371 | 0 |
| C3-Hydroxycitronellal | 172.267 | 2 | 1 | 2.1417 | 0 |
| C4-Citronelic Acid | 170.251 | 2 | 1 | 2.9998 | 0 |
| C5-Isopulegol | 154.252 | 1 | 1 | 2.6138 | 0 |
| C6-Menthol | 156.268 | 1 | 1 | 2.4112 | 0 |
| C7-S-Citronellal | 154.252 | 1 | 0 | 3.1371 | 0 |
| Linalool Derivatives | |||||
| ID | Molecular Weight | Num. H-bond Acceptors | Num. H-bond Donnors | Log P | Violations |
| L1- Linalool | 154.252 | 1 | 1 | 3.2311 | 0 |
| L2- Linalyl | 210.316 | 2 | 0 | 4.2143 | 0 |
| L3 - 8-hydroxylinalyl acetate | 226.315 | 3 | 1 | 3.2876 | 0 |
| L4 - 8-oxolinalyl acetate | 224.299 | 3 | 0 | 3.0753 | 0 |
| L5 - 8-carboxylinalyl acetate | 240.298 | 4 | 1 | 2.938 | 0 |
| L6 - 8-hydroxylinalool | 170.251 | 2 | 2 | 2.3044 | 0 |
| L7 - 8-oxo-dihydrolinalool | 170.251 | 2 | 1 | 2.2776 | 0 |
| L8 - 8-oxolinalool | 168.235 | 2 | 1 | 2.0921 | 0 |
| L9 - 8-carboxylinalool | 184.234 | 3 | 2 | 1.9548 | 0 |
| L10 -Tetrahydrolinalool | 158.284 | 1 | 1 | 3.2807 | 1 |