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: | 7 | |
|---|---|---|
| Name: | Abacavir | |
| Description: | ||
| Labels: | ||
| CAS: | 188062-50-2 | |
| InChi Code: | InChI=1S/2C14H18N6O.H2O4S/c2*15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21;1-5(2,3)4/h2*1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19);(H2,1,2,3,4)/t2*8-,10+;/m11./s1 |
Properties
CI: Clearance Index
| Value | Source or prediction |
|---|---|
| 0.47 |
experimental value |
| 0.33181 |
Eq.3: QSAR model to predict placental transfer (Training set) |