ID | Mr
| TPSA | Calc. log P | S0, exp [µM]a
| Log S0, exp
| Log Scalc.
| Lipinski violations |
---|
3a
| 302.33 | 131.38 | 3.49 | <1.0b
| <−6.00 | −5.30 | 0 |
8c
| 248.33 | 97.14 | 2.58 | 1.78 × 103 d
| −2.75 | −4.06 | 0 |
8d
| 251.35 | 120.45 | 3.30 | 36.4c
| −4.44 | −4.78 | 0 |
8e (Kuwei173) | 235.29 | 105.35 | 2.83 | 1.33 × 103 c
| −2.88 | −3.82 | 0 |
8f
| 267.35 | 159.36 | 2.28 | 4.4c
| −5.36 | −5.38 | 0 |
8g
| 284.36 | 108.00 | 3.72 | 0.43d
| −6.37 | −5.82 | 0 |
8k
| 285.35 | 120.89 | 3.11 | 77.0c
| −4.11 | −5.33 | 0 |
Amb180780 | 265.38 | 120.45 | 3.61 | nd | nd | −5.94 | 0 |
- The prediction of physicochemical parameters was performed through Swiss ADME. Calculation of TPSA according to Ertl et al. [13]; lipophilicity prediction according to Wildman et al. [14], solubility prediction according to Ali et al. [15]; Lipinski violations according to Lipinski [16]
-
nd not determined
-
aDetermination of thermodynamic solubility in aqueous buffer (pH 7.4) with shake flask method using HPLC
-
bMINIMAL detectable concentration of 3a by HPLC/UV
-
cEquilibrium after 24 h
-
dEquilibrium after 48 h