Hewitt, M.; Madden, J.C.; Rowe, P.H.; Cronin, M.T.D. Structure-based modelling in reproductive toxicology: (Q)SARs for the placental barrier. SAR QSAR Environ. Res. 2007, 18, 57-76.
Compound
| ID: | 47 | |
|---|---|---|
| Name: | Methadone | |
| Description: | ||
| Labels: | ||
| CAS: | 76-99-3 | |
| InChi Code: | InChI=1/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 |
Properties
CI: Clearance Index
| Value | Source or prediction |
|---|---|
| 0.83 |
experimental value |
| 0.74304 |
Eq.3: QSAR model to predict placental transfer (Training set) |