Table 2.
Mean values for the structural and physicochemical parameters of approved small-molecule drugs. See Table S1 for median values and Table S2 for additional molecular weight-normalized values of size-dependent parameters.
| Natural product drugs (NP) | NP- derived drugs (ND) | NP-inspired synthetic drugs (S*, S*/NM) | Completely Synthetic drugs (S, S/NM) | |
|---|---|---|---|---|
| MW | 626 | 634 | 386 | 343 |
| N | 4.1 | 4.4 | 3.0 | 2.4 |
| O | 9.3 | 8.3 | 4.1 | 2.6 |
| HBD | 6.4 | 5.0 | 2.5 | 1.3 |
| HBA | 10.3 | 9.2 | 5.2 | 4.2 |
| RotB | 11.0 | 12.6 | 7.7 | 5.2 |
| nStereo | 8.2 | 6.7 | 1.9 | 0.8 |
| nStMW | 0.012 | 0.011 | 0.005 | 0.002 |
| Fsp3 | 0.68 | 0.60 | 0.47 | 0.37 |
| tPSA | 209 | 194 | 98 | 70 |
| VWSA | 933 | 917 | 573 | 487 |
| relPSA | 0.22 | 0.20 | 0.19 | 0.16 |
| Rings | 3.1 | 3.8 | 2.8 | 2.8 |
| RngAr | 0.8 | 1.3 | 1.9 | 1.9 |
| RngSys | 2.0 | 2.2 | 2.0 | 2.2 |
| RngLg | 9.6 | 7.5 | 6.1 | 5.9 |
| RRSys | 1.6 | 2.1 | 1.4 | 1.3 |
| ALOGPs | 1.5 | 2.0 | 1.8 | 2.7 |
| ALOGpS | −3.3 | −3.9 | −3.5 | −3.7 |
| LogD | −2.2 | −1.3 | 0.3 | 1.5 |