This study aimed to identify putative anti-cancer phytocompounds using gas chromatography-mass spectrometry in an ethanolic extract of the whole Croton bonplandianum plant. These molecular docking investigations aimed to determine the impact of the discovered phytocompounds on a protein specific to lung cancer. The ADMET capabilities of the discovered phytocompounds were also assessed by testing their pharmacokinetic characteristics. The docking software PyRx was used for molecular docking studies, and SwissADME was used to investigate the pharmacokinetic features of phytocompounds. Based on their pharmacokinetics and fallow Lipinski's rule of properties, for molecular docking, seven phytomolecules were selected. A pair of these chemicals demonstrated exceptional binding affinity for a protein that is specific to lung cancer. Their molecular weights are 7.2 kcal/mol for Alpha-tocospiro A and 1, 4-Dibutyl benzene-1,4- dicarboxylate, respectively. These findings also support the use of molecular dynamics modeling to confirm the interaction between phytocompounds and proteins. This study's findings suggest that phytocompounds found in an ethanolic extract of the Croton bonplandianum entire plant may one day be useful in the treatment of lung cancer.