An article Correlation between the structure and skin permeability of compounds WOS:000652602100026 published article about PREDICTION; MOLECULES in [Zeng, Ruolan; Deng, Jiyong; Dang, Limin; Yu, Xinliang] Hunan Inst Engn, Hunan Prov Key Lab Environm Catalysis & Waste Reg, Coll Mat & Chem Engn, Xiangtan 411104, Hunan, Peoples R China in 2021, Cited 23. Formula: C8H9NO2. The Name is Ethyl nicotinate. Through research, I have a further understanding and discovery of 614-18-6
A three-descriptor quantitative structure-activity/toxicity relationship (QSAR/QSTR) model was developed for the skin permeability of a sufficiently large data set consisting of 274 compounds, by applying support vector machine (SVM) together with genetic algorithm. The optimal SVM model possesses the coefficient of determination R-2 of 0.946 and root mean square (rms) error of 0.253 for the training set of 139 compounds; and a R-2 of 0.872 and rms of 0.302 for the test set of 135 compounds. Compared with other models reported in the literature, our SVM model shows better statistical performance in a model that deals with more samples in the test set. Therefore, applying a SVM algorithm to develop a nonlinear QSAR model for skin permeability was achieved.
About Ethyl nicotinate, If you have any questions, you can contact Zeng, RL; Deng, JY; Dang, LM; Yu, XL or concate me.. Formula: C8H9NO2
Reference:
Pyridine – Wikipedia,
,Pyridine | C5H5N – PubChem