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: | 72 | |
|---|---|---|
| Name: | Theophylline | |
| Description: | ||
| Labels: | ||
| CAS: | 58-55-9 | |
| InChi Code: | InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) |
Properties
CI: Clearance Index
| Value | Source or prediction |
|---|---|
| 0.8 |
experimental value |
| 0.39021 |
Eq.3: QSAR model to predict placental transfer (Training set) |