In silico Prediction of the Roccustyrna ADMET Properties and
Bioactivity Score
To predict important molecular properties such as logP, polar surface
area, drug-likeness and bioactivity of our new prototype and small-sized
Roccustyrna ligand 2‐ ({[fluoro ({[ (2E) ‐5‐oxabicyclo [2.1.0]
pentan‐2‐ylidene] cyano‐lambda6‐sulfanyl}) methyl]phosphorylidene}
amino) ‐4,6‐dihydro‐1H‐purin‐6‐one (1S,2R,3S) ‐ 2‐ ({[ (1S,2S,4S,5R)
‐ 4‐ ethenyl‐4‐sulfonylbicyclo (1S,2R,3S) ‐2‐ ({[ (1S,2S, 4S,5R) ‐4‐
ethenyl‐4‐ sulfonylbicyclo[3.2.0]heptan‐2‐ yl]oxy} amino) ‐ 3‐[
(2R,5R) ‐ 5‐ (2‐methyl‐6‐methylidene‐6,9‐dihydro‐3H‐purin ‐9‐yl)
‐3‐methylideneoxolan‐ 2‐yl]phosphirane‐1‐carbonitrile[3.2.0]he
ptan‐2‐yl]oxy} amino) ‐3‐[ (2R,5R) ‐5‐ (2‐methyl‐
6‐methylidene‐6,9‐dihydro‐ 3H‐purin‐9‐yl) ‐3‐methylideneoxolan‐2‐yl]p
hosphirane‐1‐carbonitrile, the Molinspiration tool was employed as
customized on the basis of this rational anti-viral drug design study.
The milogP (Octanol-water partition coefficient logP) and TPSA
(Topological polar surface area) values were calculated by utilizing the
same online tool using Bayesian statistics. These In-Silico results
indicated that the milogP value of the Roccustyrna small molecule was
predicted as having optimum lipophilicity properties (logP <
5) (Han et al, 2019) in the aspect of dermal absorption and parallel
artificial permeation (Tables1,2,4).