Properties | Emodin derivatives | ||||
D2 | D5 | D6 | D8 | D9 | |
MlogPa | 0.173 | 0.233 | 0.206 | −0.994 | 0.128 |
S + logPa | 1.804 | 2.401 | 2.254 | 1.99 | 2.12 |
S + logDa | 1.804 | 2.256 | 2.103 | 1.904 | 2.12 |
S + MDCKb | 9.845 | 13.164 | 15.138 | 9.323 | 81.294 |
Perm Skin | 1.704 | 5.602 | 3.351 | 5.896 | 1.803 |
S + Swa | 0.568 | 0.3 | 0.386 | 0.483 | 0.03 |
BBB Filter | Low | Low | Low | Low | Low |
LogBBc | −0.531 | −0.842 | −0.683 | −1.435 | −0.983 |
HIAd** | 60.677526 | 72.549229 | 67.291434 | 45.032 | 91.58083 |
PPBe** | 77.929576 | 82.389526 | 80.018728 | 76.73368 | 83.92445 |
Caco2f** | 17.0761 | 15.6549 | 16.6035 | 11.5246 | 18.1515 |
PrUnbnd | 5.96 | 5.249 | 4.743 | 9.359 | 8.758 |
CYP2D6 Inh | No (70%) | No (79%) | No (83%) | No (83%) | No (95%) |
CYP2D6 km | Non substrate | Non substrate | Non substrate | Non substrate | Non substrate |
CYP2D6 Vmax | Non substrate | Non substrate | Non substrate | Non substrate | Non substrate |
CYP2D6 Clint | Non substrate | Non substrate | Non substrate | Non substrate | Non substrate |
CYP3A4 Inh | Yes | Yes | Yes | Yes* | Yes* |
CYP3A4 km | Non substrate | Non substrate | Non substrate | 5.592 | 5.051 |
CYP3A4 Vmax | Non substrate | Non substrate | Non substrate | 3.148 | 10.107 |
CYP3A4 Clint | Non substrate | Non substrate | Non substrate | 62.482 | 222.115 |
hERG Filter | No (95%) | No (95%) | No (95%) | No | No (95%) |
hERG pIC50g | 3.754 | 3.895 | 3.895 | 3.878 | 3.955 |
Rat Acute | 860.562 | 958.379 | 958.379 | 1771.6 | 1712.419 |
Rat TD50 | 24.45 | 24.013 | 24.013 | 1.463 | 2.314 |