Table 3.
The Computed Values of Chemical Properties for Water-Soluble Fullerene Derivatives Using the Recommended QSAR Model Compared to Bio-Activities Provided by CCK8 Assay
| Compound | Bio-activities | Structural parameters | ||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| IC50 (μM) | *pIC50 | *pIC50 (Pred) | S_Count | ES_Count_dO | ES_Count_sCl | Num_AliphaticSingleBonds | Num_AromaticRings | Num_H_Acceptors | Num_RingBonds | |
| 8 | 22.57 | 4.65 | 4.65 | 0 | 5 | 1 | 48 | 21 | 15 | 120 |
| 10 | 37.03 | 4.43 | 4.47 | 0 | 6 | 0 | 53 | 22 | 18 | 126 |
| 2 | 52.47 | 4.28 | 4.30 | 5 | 5 | 0 | 63 | 13 | 10 | 115 |
| 9 | 61.72 | 4.21 | 4.17 | 5 | 5 | 0 | 47 | 21 | 15 | 120 |
| 4 | 85.66 | 4.07 | 4.06 | 0 | 5 | 0 | 66 | 13 | 10 | 120 |
| 3 | 87.71 | 4.06 | 4.04 | 0 | 5 | 1 | 67 | 13 | 10 | 120 |
| 7 | 131.30 | 3.88 | 3.87 | 0 | 10 | 1 | 91 | 10 | 20 | 120 |
| 6 | 163.80 | 3.79 | 3.79 | 0 | 8 | 0 | 73 | 9 | 16 | 114 |
| 5 | 287.30 | 3.54 | 3.54 | 0 | 10 | 0 | 91 | 13 | 20 | 120 |
| 1 | 396.60 | 3.40 | 3.43 | 5 | 5 | 1 | 62 | 13 | 10 | 115 |
*pIC50 = 6 - log IC50: S_Count: element counts of sulfur atom: ES: sums of the electrotopological state: dO: the number of oxygen atoms with double bond: sCl: the number of chlorine atoms with single bond: HBA_Count: the number of hydrogen bond accepting groups: Num_AliphaticSingleBonds: the number of single bonds in saturated hydrocarbons: Num_AromaticRings: the number of aromatic rings: Num_H_Acceptors: the number of heteroatoms as hydrogen bond acceptors: Num_RingBonds: The number of bonds in a ring.