Table 1.
Important Features for models of selected endpoints.
| Endpoint | Molecular weight | Atoms or groups | Lipophilicity | Bond | Ionization, polarizability |
|---|---|---|---|---|---|
| Lipid accumulation | Average molecular weight | Percentage of N atoms. Number of N atoms, and sulfones. Percentage of O atoms | Squared Moriguchi octanol-water partition coeff. (logP^2), and Hydrophilic factor | Mean atomic polarizability (scaled on Carbon atom). Topological polar surface area using N,O polar contributions | |
| CYP4A11 | Average molecular weight | Percentage of C atoms, and O atoms. Number of O atoms, S atoms, sulfonates (thio-/dithio-), and heavy atoms | Number of multiple bonds and double bonds | Unsaturation count, and unsaturation index | |
| EHHADH | Average molecular weight ignoring hydrogens | Number of heavy atoms | Wildman-Crippen LogP and surface area contribution | Topological polar surface area | |
| UGT1A1 | Average molecular weight | Percentage of C atoms, and halogen atoms. Number of O atoms and sulfonates (thio-/dithio-) | Moriguchi octanol-water partition coeff. (logP) | Rotatable bond fraction. Number of multiple bonds | Mean first ionization potential (scaled on Carbon atom) and Mean atomic polarizability (scaled on Carbon atom) |
| SULT2A1 | Average molecular weight | Percentage of O atoms. Number of O atoms, sulfonates (thio-/dithio-), S atoms, heavy atoms, and Heteroatoms. | Hydrophilic factor | Number of double bonds, and multiple bonds. | Unsaturation count, and unsaturation index. Mean first ionization potential (scaled on Carbon atom). Topological polar surface area using N,O polar contributions, and using N,O,S,P polar contributions, |
| SREBF1 | Average and exact molecular weights. Average molecular weight ignoring hydrogens | Number of halogens, and alkyl halides | Wildman-Crippen LogP value, and Wildman-Crippen LogP and surface area contribution | Number of rotatable bonds | |
| SCD | Average molecular weight ignoring hydrogens | Number of Heteroatoms and heavy atoms | Wildman-Crippen LogP and surface area contribution | Number of rotatable bonds | |
| MTTP | Average molecular weight | Percentage of C atoms and halogen atoms. Number of O atoms, sulfonates (thio-/dithio-), S atoms, and heavy atoms | Moriguchi octanol-water partition coeff. (logP) | Rotatable bond fraction. Number of multiple bonds, and double bonds | Mean first ionization potential (scaled on Carbon atom) and Mean atomic polarizability (scaled on Carbon atom). Unsaturation count and unsaturation index. Topological polar surface area using N,O,S,P polar contributions and using N,O polar contributions |