TABLE 2.

Prediction of BBB permeability of statins and their involvements in brain tumor clinical trials

Drug name	SMILES	2D depiction	LogBB value[15]	Clinical trials	Tumor type	Interventions
Simvastatin (Zocor®)	CCC(C)(C)C(=O)O[C@H]1C [C@@H](C)C=C2C=C[C@H] (C)[C@H](CC[C@@H]3C [C@@H](O)CC(=O)O3)[C @H]21		−0.20879	NCT01764451	Cerebral Cavernous Hemangioma	Simvastatin
				NCT02104193	Brain Metastases	Simvastatin + Radiation therapy
Atorvastatin (Lipitor)	CC(C)c1c(C(=O)Nc2ccccc2) c(-c2ccccc2)c(-c2ccc(F) cc2)n1CC[C@H](O)C [C@H](O)CC(=O)O		−1.34826	NCT02603328	Cerebral Cavernous Hemangioma	Atorvastatin
				NCT02029573	Glioblastoma Multiforme	Atorvastatin + Temozolomide + Radiotherapy
Rosuvastatin (Crestor)	CC(C)c1nc(N(C)S(C)(=O)=O) nc(-c2ccc(F)cc2)c1C=CC(O) C[C@@H](O)CC(=O)O		−1.14247	N
Fluvastatin (Lescol)	CC(C)n1c(C=CC(O)C[C@H](O) CC(=O)O)c(-c2ccc(F) cc2)c2ccccc21		−1.04942	N
Lovastatin (Mevacor)	CC[C@H](C)C(=O)O[C@H]1C [C@@H](C)C=C2C=C[C@H] (C)[C@H](CO[C@@H]3C[C@ @H](O)CC(=O)O3)[C@H]21		−0.30716	NCT04297033	Cerebral Arteriovenous Malformation	Lovastatin
Pitavastatin (Livalo)	O=C(O)C[C@H](O)CC(O)C=C c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1		−1.12192	NCT05977738	Glioblastoma Multiforme; Recurrent Glioblastoma	Pitavastatin calcium
Pravastatin (Pravachol)	CC[C@H](C)C(=O)O[C@H]1C [C@H](O)C=C2C=C[C@H] (C)[C@H](CC[C@@H](O)C [C@@H](O)CC(=O)O)[C@H]21		−0.91495	N

Abbreviations: BBB, blood-brain barrier; SMILES, simplified molecular-input line-entry system; LogBB value, a logarithmic ratio of the concentration of a drug in the brain to its concentration in the blood.

Clinical trial data were assessed through clinicaltrials.gov at March 21, 2024.