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. 2024 Jun 10;21(7):3310–3320. doi: 10.1021/acs.molpharmaceut.4c00063

Table 5. Different Mathematical Models to Predict the Vitreous Half-Life (T1/2) or Clearance (CLivt) and Their Application Using Siponimod.

no. equation molecular descriptors in the equation calculated T1/2 or CLivt for siponimoda references
1
graphic file with name mp4c00063_m001.jpg 1
MW: molecular weight, P: partition coefficient, and D: distribution coefficient 0.78 h (48)
2
graphic file with name mp4c00063_m002.jpg 2
  1.16 h  
3
graphic file with name mp4c00063_m003.jpg 3
HD: hydrogen bond donor count, PSA: polar surface area, and Log D7.4: distribution coefficient measured at 7.4 0.75 mL/h (49)
4
graphic file with name mp4c00063_m004.jpg 4
  0.52 mL/h  
5
graphic file with name mp4c00063_m005.jpg 5
Log D7.4: distribution coefficient measured at 7.4, Htot: total hydrogen bond count, and FRB: freely rotating bond count 3.14 h (50)
a

T1/2 was calculated in hours (h) using eqs 1, 2 and 5 and CLivt was calculated in mL/h using eqs 3 and 4. Siponimod molecular descriptors are summarized in Table 4.