Table 2.
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 |