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: | 17 | |
|---|---|---|
| Name: | Buprenorphine | |
| Description: | ||
| Labels: | ||
| CAS: | 52485-79-7 | |
| InChi Code: | InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1 |
Properties
CI: Clearance Index
| Value | Source or prediction |
|---|---|
| 0.277 |
experimental value |
| 0.41609 |
Eq.3: QSAR model to predict placental transfer (Training set) |