Table 6 Information concerning the experimental conditions of the 20 hardest-to-predict compounds from AqSolDBc.
From: Will we ever be able to accurately predict solubility?
ID | CAS | LogS | Remark | Method |
|---|---|---|---|---|
A-5961 | 40530-60-7 | −9.22 | N.C | Flask |
A-2317 | 1229-55-6 | −8.93 | Valid | N.S |
A-5817 | 65059-45-2 | −8.27 | N.C | Flask |
A-5546 | CID: 83010 | −7.74 | N.C | N.S |
A-2282 | 520-27-4 | −7.51 | Valid | Flask |
A-5104 | 131-53-3 | −7.27 | Valid | Flask |
A-5996 | 72102-84-2 | −6.49 | Below LOD | Flask |
A-2783 | 10043-11-5 | −6.39 | Valid | N.S |
A-2664 | 18230-61-0 | −6.25 | N.C | N.S |
A-2162 | 15305-07-4 | −6.19 | Valid | Column elution |
A-2035 | 14324-55-1 | −5.53 | Unstable | Column elution |
A-5480 | 1324-35-2 | −4.45 | N.C | Flask |
A-3034 | 10010-67-0 | −2.75 | Self-buffering | N.S |
A-2955 | 26339-90-2 | −1.10 | Valid | N.S |
A-5444 | 78181-99-4 | −0.80 | Unstable | N.S |
A-5410 | 70900-27-5 | −0.44 | Valid | Flask |
A-5225 | 121-54-0 | 0.07 | Valid | Flask |
A-1890 | 15332-99-7 | 0.65 | Unstable | QSAR |
A-2918 | 63500-71-0 | 2.14 | N.C | N.S |
