Figure 9.
Discrimination of orally bioavailable and parenterally administered (A) macrocyclic drugs and (B) an external test set of macrocycles not yet approved as drugs in bi-descriptor chemical space. Oral drugs are indicated by blue circles, while parenterals are in yellow. The filled circles have been jittered slightly to avoid overlap. The blue shading marks chemical space defined by HBD ≤ 7 and one of MW < 982 Da, cLogP > 2.22, or TPSA < 292 Å2. Some parenteral macrocycles are not included in the figures which have been truncated at HBD < 20, MW < 1500 Da, −5 < cLogP < 10, and TPSA < 600 Å2. Figure S7 includes all parenterals.