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. 2022 Jul 8;27(14):4391. doi: 10.3390/molecules27144391

Table 2.

The absorption, distribution, metabolism, excretion, and toxicity of the DB07639 and DB08432.

Title Normal Values DB07639 DB08432 Title Normal Values DB07639 DB08432
#acid 0–1 0 2 IP(eV) 7.9–10.5 0 0
#amide 0–1 0 0 Jm N/A 0 0.003
#amidine 0 0 0 mol MW 130.0–725.0 433.549 338.271
#amine 0–1 3 0 %
HumanOralAbsorption
>80% is high, <25% is poor 50.112 42.465
#in34 N/A 0 0 PISA 0.0–450.0 260.165 29.219
#in56 N/A 21 11 PSA 7.0–200.0 108.278 153.962
#metab 1–8 7 3 QPlogBB −3.0–1.2 −1.188 −1.776
#NandO 2–15 6 9 QPlogHERG concern below −5 −8.495 −0.274
#noncon N/A 4 4 QPlogKhsa −1.5–1.5 0.55 −0.909
#nonHatm N/A 32 21 QPlogKp −8.0–−1.0 −7.049 −5.278
#ringatoms N/A 21 11 QPlogPC16 4.0–18.0 15.966 10.053
#rotor 0–15 10 6 QPlogPo/w −2.0–6.5 2.434 1.062
#rtvFG 0–2 1 1 QPlogPoct 8.0–35.0 26.265 20.346
#stars 0–5 0 0 QPlogPw 4.0–45.0 15.875 15.661
accptHB 2.0–20.0 6.25 8.4 QPlogS −6.5–0.5 −2.394 −2.741
ACxDN^.5/SA 0.0–0.05 0.0176843 0.0317999 QPPCaco <25 poor, >500 great 3.15 3.31
CIQPlogS −6.5–0.5 −2.997 −3.155 QPPMDCK <25 poor, >500 great 1.324 4.15
CNS −2 (inactive), +2 (active) −2 −2 QPpolrz 13.0–70.0 47.608 26.903
dip^2/V 0.0–0.13 0 0 RuleOfFive maximum is 4 0 0
dipole 1.0–12.5 0 0 RuleOfThree maximum is 3 2 1
donorHB 0.0–6.0 5 4 SAamideO 0.0–35.0 0 0
EA(eV) −0.9–1.7 0 0 SAfluorine 0.0–100.0 0 0
FISA 7.0–330.0 178.038 240.775 SASA 300.0–1000.0 790.275 528.304
FOSA 0.0–750.0 352.072 186.095 volume 500.0–2000.0 1441.735 915.318
glob 0.75–0.95 0.7809869 0.8629708 WPSA 0.0–175.0 0 72.214
HumanOralAbsorption N/A 2 2