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: | 16 | |
|---|---|---|
| Name: | Bisheteroypiperazine | |
| Description: | ||
| Labels: | ||
| CAS: | 138540-32-6 | |
| InChi Code: | InChI=1S/C21H25N5O2.CH4O3S/c1-3-22-18-5-4-8-23-20(18)25-9-11-26(12-10-25)21(27)19-14-15-13-16(28-2)6-7-17(15)24-19;1-5(2,3)4/h4-8,13-14,22,24H,3,9-12H2,1-2H3;1H3,(H,2,3,4) |
Properties
CI: Clearance Index
| Value | Source or prediction |
|---|---|
| 0.71 |
experimental value |
| 0.61221 |
Eq.3: QSAR model to predict placental transfer (Training set) |