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. 2023 Mar 28;8(14):12761–12772. doi: 10.1021/acsomega.2c07968

Table 5. Various Input Parameters Related to RST for GastroPlus-Based Predictive and Simulation Studies in Humans.

s. no required input parameters values
1 chemical formula of RST C22H28FN3O6S
2 hydrogen-bonding donor counts 3
3 hydrogen-bonding acceptor counts 10
4 molecular weight (g/mol) 481.5
5 log P (−COOH) 0.13
6 pKa 4
7 melting point (°C) 173–184
8 experimental solubility (mg/mL) in PEG400 at 25 (°C) 6.5
9 solubility (mg/mL) in water at 25 (°C) 0.33
10 dose (mg)d20 40.0
11 dosing volume (mL) 250
12 apparent permeability (cm/s)a17 4.87 × 10–4
13 total clearance (L/h)c19 0.455
14 volume of distribution (L/kg)b18 2.23
15 elimination half-life (h)d20 19
16 protein binding capacity (%)b18 88
17 body weight as input parameter (kg) 60
18 simulation run time (h) 12
a

Reference (17).

b

Reference (18).

c

Reference (19).

d

Reference (20).