Table 1. Estimation of molecular formula, molecular weight, logP, logS, logD, number of hydrogen bond donors (HBD) and number of hydrogen bond acceptors (HBA), topological polar surface area (TPSA) and number of rotatable bonds have been estimated by using Osiris Data Warrior software (http://www.openmolecules.org/datawarrior/).
| 7-hydroxy-3,4-dihydrocadalene | 7-(phenylcarbamate)-3,4-dihydrocadalene | 7-(phenylcarbamate)-cadalene | |
|---|---|---|---|
| Molecular formula | C15H20O | C22H25NO2 | C22H23NO2 |
| Mw (g/mol) | 216.323 | 335.446 | 333.430 |
| LogP | 4.548 | 6.122 | 6.699 |
| LogS | −4.227 | −6.657 | −7.466 |
| LogD | 4.55 | 6.12 | 6.70 |
| HBA | 1 | 3 | 3 |
| HBD | 1 | 1 | 1 |
| TPSA (Α°) | 20.23 | 38.33 | 38.33 |
| nRot | 1 | 4 | 4 |