Table 1 List of PC and TK properties
Endpoint | Abbreviations | Unit |
|---|---|---|
Physico-chemical properties (PC) | ||
 Boiling point | BP | °C |
 octanol/water distribution ratio at pH = 7.4 | LogD | Adimensional |
 Henry’s law Constant | LogH | log atm·m3/mol |
 Octanol/water partition coefficient | LogP, LogK, logKow, | Adimensional |
 Water Solubility | WS, logS, Water solubility | log mol/L |
 Vapor pressure | VP, Vapor pressure | log mmHg |
 Melting point | MP | °C |
 pKa-a | Acid dissociation constant | Adimensional |
 pKa-b | Basic dissociation constant | Adimensional |
Toxicokinetic properties (TK) | ||
 Caco-2 permeability | Caco-2, logPapp | log cm/s |
 Fraction unbound to plasma proteins | FUB | Fraction (%) |
 Skin permeation/Skin permeability | LogKp | log cm/h |
 Blood–brain barrier permeability | BBB | Categorical (yes/no) |
 Bioavailability at 30% | F30% | Categorical (F > 30%, F < 30%) |
 Human Intestinal Absorption/Gastro-intestinal Absorption | HIA/GIA | Categorical (HIA > 30%; HIA < 30%) |
 P-gp inhibitor | Pgp.inh | Categorical (yes/no) |
 P-gp substrate | Pgp.sub | Categorical (yes/no) |