Table 1. Physicochemical property distribution of chemical classes with mean (95% CI of mean) of MW, clog P, number of hydrogen bond donors (HBD) and acceptors (HBA), number of rotatable bonds (NRotB), number of aromatic rings (NAr), topological polar surface area (TPSA) and the AB-MPS metric8.
| Deg_S | N | MW (Da) | clog P | HBD | HBA | NRotB | NAr | TPSA (Å2) | AB-MPS |
| ≥0–<2 | 77 | 972(666–1277) | 4.6(0–9) | 4.1(1–7) | 13.1(8–19) | 24.0(8–40) | 4.4(3–6) | 213(133–293) | 31(14–47) |
| ≥2–<3 | 46 | 958(671–1245) | 4.7(–1–10) | 4.1(1–7) | 13.6(9–19) | 24.0(10–38) | 4.2(3–6) | 214(117–311) | 31(14–48) |
| ≥3–<4 | 93 | 1021(799–1243) | 4.5(0–9) | 4.5(1–8) | 14.5(10–19) | 27.0(15–39) | 4.2(2–7) | 230(143–316) | 34(22–47) |
| ≥4–<5 | 84 | 993(756–1231) | 5.1(2–9) | 4.2(2–6) | 13.5(8–19) | 24.8(10–40) | 4.5(2–7) | 214(153–274) | 31(16–47) |
| ≥5 | 122 | 977(752–1201) | 5.7(2–10) | 4.2(2–6) | 12.4(8–17) | 24.0(12–36) | 4.7(3–7) | 199(147–251) | 40(17–45) |