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: | 25 | |
|---|---|---|
| Name: | Cocaine | |
| Description: | ||
| Labels: | ||
| CAS: | 50-36-2 | |
| InChi Code: | InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1 |
Properties
CI: Clearance Index
| Value | Source or prediction |
|---|---|
| 0.88 |
experimental value |
| 0.43163 |
Eq.3: QSAR model to predict placental transfer (Training set) |