Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.
Compound
| ID: | 59 | |
|---|---|---|
| Name: | (R)-cyclopropyl(4-methoxyphenyl)(pyrimidin-5-yl)methanol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Ancymidol | |
| Labels: | ||
| CAS: | 12771-68-5 | |
| InChi Code: | InChI=1S/C15H16N2O2/c1-19-14-6-4-12(5-7-14)15(18,11-2-3-11)13-8-16-10-17-9-13/h4-11,18H,2-3H2,1H3/t15-/m1/s1 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 2.08 |
experimental value |
| 2.926 |
Tab2.Model_2: logKoc (Training set) |
M22.pEC50: Daphnia toxicity as log(1/EC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 3.41 |
experimental value |
| 4.1737 |
Tab2.Model_22: (B)TAZ D.magna EC50 (Training set) |