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: | 22 | |
|---|---|---|
| Name: | Cimetidine | |
| Description: | ||
| Labels: | ||
| CAS: | 51481-61-9 | |
| InChi Code: | InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) |
Properties
CI: Clearance Index
| Value | Source or prediction |
|---|---|
| 0.299 |
experimental value |
| 0.28809 |
Eq.3: QSAR model to predict placental transfer (Training set) |