Gramatica, P.; Chirico, N.; Papa, E.; Cassani, S.; Kovarich, S. QSARINS: A new software for the development, analysis, and validation of QSAR MLR models. Journal of Computational Chemistry 2013, 34, 2121–2132.
Compound
| ID: | 161 | |
|---|---|---|
| Name: | S-ethyl N,N-dipropylcarbamothioate | |
| Description: | Original non-IUPAC name was: carbamothioic acid, dipropyl-, S-ethyl ester | |
| Labels: | Training | |
| CAS: | 759-94-4 | |
| InChi Code: | InChI=1S/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3 |
Properties
PBT_Index: PBT Index i
| Value | Source or prediction |
|---|---|
| -0.74 |
experimental value |
| -1.505 |
Eq1: Full model (Training set) |
| -1.597 |
Eq2: Split model (Training set) |