Table 6 Vincristine relationship with other metabolic enzymes
Parameter | Predicted value | Explanation |
|---|---|---|
CYP2D6 inhibition | Yes (55%) | Predicts whether or not the compound is human CYP 2D6 inhibitor (Yes/No). Overall accuracy = 76% |
CYP3A4 CLint | 133.431 mg/min | Pooled atom-level intrinsic clearance in uL/min/mg HLM protein for CYP 3A4 mediated oxidation. RMSE/MAE = 0.67/0.53 log units |
CYP3A4 human liver microsomes CLint | 252.922 mg/min | Pooled atom-level intrinsic clearance in uL/min/mg HLM protein for CYP 3A4 mediated oxidation in human liver microsomes (unbound form). RMSE/MAE = 0.56/0.44 log units |
CYP3A4 inhibition | Yes (80%) | Predicts whether or not the compound is human CYP 3A4 inhibitor (Yes/No). Overall accuracy = 78% |
CYP3A4 Vmax | 31.138 Moles/min | Kinetic Michaelis–Menten atom-level Vmax constants in nmol/min/(nmol of enzyme) for CYP 3A4 mediated oxidation. RMSE/MAE = 0.57/0.46 log units |
CYP3A4 substrate | Yes (92%) | Predicts whether or not the compound is human CYP3A4 substrate (Yes/No). Overall accuracy = 82% |
UGT1A3 | Yes | Predicts whether or not the compound is substrate of UDP glucuronosyltransferase 1A3 (Yes/No). Overall accuracy = 86% |