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Prediction of Water Solubility
10.0
-logS n (exp, equilibrium)
9.0
8.0
7.0
6.0
5.0
4.0
3.0
2.0
logS vs AlogP, no salt
logS vs AlogP, salt
1.0
GSE Limit -logS >= logP + 0.5
Limit -logS >= logP
0.0
0 2 4 6 8 10
AlogP
-logS pH6.8(exp,equilibrium)
10.0
9.0
8.0
7.0
6.0
5.0
4.0
3.0
2.0
1.0
inside model range
outside model range
salts
exact
-1 log unit
+1 log unit
0.0
0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0 9.0 10.0
-logS pH6.8(QMPRPlus, Corina 3D structure)
10
10
-logS n (exp, equilibrium)
9
8
7
6
5
4
3
2
1
-logS pH6.8(exp, equilibrium)
9
8
7
6
5
4
3
2
1
151
144
147
84
148
85
149
118
146
150
153
154
152
143
145
142
142
139
112
90
140
141
137
138
76
108
109
135
134
133
136
126
127
130
129
131
128
2
132
4
1
non_salt
salt
exact
+1 log unit
-1 log unit
0
0 1 2 3 4 5 6 7 8 9 10
-logS n (QikProp, Corina 3D structures)
0
0 1 2 3 4 5 6 7 8 9 10
-logS pH6.8(calculated,ACD)
| Obernai| 20.06.10 | Edgar Jacoby