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: | 24 | |
|---|---|---|
| Name: | Cocaethylene | |
| Description: | ||
| Labels: | ||
| CAS: | 529-38-4 | |
| InChi Code: | InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3/t13-,14+,15-,16+/m0/s1 |
Properties
CI: Clearance Index
| Value | Source or prediction |
|---|---|
| 0.78 |
experimental value |
| 0.65563 |
Eq.3: QSAR model to predict placental transfer (Training set) |