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: | 51 | |
|---|---|---|
| Name: | Nicotine | |
| Description: | ||
| Labels: | ||
| CAS: | 54-11-5 | |
| InChi Code: | InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 |
Properties
CI: Clearance Index
| Value | Source or prediction |
|---|---|
| 0.93 |
experimental value |
| 0.52932 |
Eq.3: QSAR model to predict placental transfer (Training set) |