|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.90 |
6.19 |
-8.9 |
0 |
3 |
0 |
30 |
233.311 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.86 |
3.43 |
-48.8 |
2 |
2 |
1 |
26 |
186.181 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.86 |
1.73 |
-6.79 |
1 |
2 |
0 |
21 |
185.173 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.32 |
4.68 |
-53.61 |
2 |
5 |
1 |
72 |
274.094 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.32 |
2.98 |
-5.81 |
1 |
5 |
0 |
67 |
273.086 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.77 |
4.91 |
-40.99 |
2 |
5 |
1 |
72 |
231.178 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.77 |
3.21 |
-6.74 |
1 |
5 |
0 |
67 |
230.17 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.60 |
1.87 |
-43.02 |
4 |
4 |
1 |
69 |
227.671 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.60 |
0.17 |
-12.45 |
3 |
4 |
0 |
64 |
226.663 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.97 |
4.13 |
-51.59 |
2 |
3 |
1 |
50 |
209.656 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.97 |
2.43 |
-8.49 |
1 |
3 |
0 |
45 |
208.648 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.03 |
0.42 |
-51.92 |
4 |
4 |
1 |
69 |
227.671 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.03 |
-1.28 |
-9.97 |
3 |
4 |
0 |
64 |
226.663 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.99 |
4.23 |
-49.7 |
2 |
3 |
1 |
50 |
209.656 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.99 |
2.52 |
-6.22 |
1 |
3 |
0 |
45 |
208.648 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.96 |
4.63 |
-52.65 |
2 |
5 |
1 |
72 |
209.225 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.96 |
2.93 |
-7.3 |
1 |
5 |
0 |
67 |
208.217 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.05 |
0.6 |
-49.87 |
4 |
4 |
1 |
69 |
227.671 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.05 |
-1.1 |
-9.78 |
3 |
4 |
0 |
64 |
226.663 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.99 |
4.25 |
-50.62 |
2 |
3 |
1 |
50 |
209.656 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.99 |
2.55 |
-5.77 |
1 |
3 |
0 |
45 |
208.648 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.05 |
0.65 |
-49.08 |
4 |
4 |
1 |
69 |
227.671 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.05 |
-1.05 |
-7.76 |
3 |
4 |
0 |
64 |
226.663 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.60 |
1.88 |
-43.92 |
4 |
4 |
1 |
69 |
227.671 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.60 |
0.18 |
-9.83 |
3 |
4 |
0 |
64 |
226.663 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.99 |
4.11 |
-49.47 |
2 |
3 |
1 |
50 |
209.656 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.99 |
2.41 |
-5.73 |
1 |
3 |
0 |
45 |
208.648 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.99 |
4.24 |
-46.06 |
2 |
3 |
1 |
50 |
209.656 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.99 |
2.54 |
-5.8 |
1 |
3 |
0 |
45 |
208.648 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.48 |
3.77 |
-51.19 |
2 |
3 |
1 |
50 |
193.201 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.48 |
2.07 |
-6.5 |
1 |
3 |
0 |
45 |
192.193 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
0.54 |
0.17 |
-49.59 |
4 |
4 |
1 |
69 |
211.216 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.54 |
-1.53 |
-8.39 |
3 |
4 |
0 |
64 |
210.208 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.66 |
4.21 |
-55.19 |
2 |
5 |
1 |
72 |
213.188 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.66 |
2.51 |
-11.63 |
1 |
5 |
0 |
67 |
212.18 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.68 |
4.07 |
-51.14 |
2 |
5 |
1 |
72 |
213.188 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.68 |
2.37 |
-4.45 |
1 |
5 |
0 |
67 |
212.18 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.47 |
5.49 |
-61.35 |
2 |
8 |
1 |
117 |
240.195 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.47 |
3.78 |
-9.94 |
1 |
8 |
0 |
113 |
239.187 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.76 |
4.38 |
-46.95 |
2 |
3 |
1 |
50 |
189.238 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.76 |
2.68 |
-7.01 |
1 |
3 |
0 |
45 |
188.23 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.37 |
2.02 |
-44.26 |
4 |
4 |
1 |
69 |
207.253 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.37 |
0.31 |
-10.77 |
3 |
4 |
0 |
64 |
206.245 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
-0.27 |
-1.13 |
-64.6 |
2 |
6 |
1 |
94 |
306.385 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
-0.27 |
-2.83 |
-17.96 |
1 |
6 |
0 |
90 |
305.377 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
0.58 |
0.95 |
-61.4 |
3 |
8 |
1 |
118 |
288.305 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
0.58 |
-0.75 |
-14.14 |
2 |
8 |
0 |
113 |
287.297 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
0.87 |
1.71 |
-50.84 |
2 |
4 |
1 |
60 |
242.32 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
0.87 |
0.01 |
-12.13 |
1 |
4 |
0 |
55 |
241.312 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.37 |
0.88 |
-50.26 |
3 |
5 |
1 |
72 |
271.362 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.37 |
-0.74 |
-10.61 |
2 |
5 |
0 |
67 |
270.354 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.32 |
1.43 |
-54.43 |
3 |
5 |
1 |
72 |
271.362 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.32 |
-0.22 |
-10.17 |
2 |
5 |
0 |
67 |
270.354 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
0.38 |
2.32 |
-61.92 |
2 |
7 |
1 |
106 |
273.29 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
0.38 |
0.62 |
-16.23 |
1 |
7 |
0 |
101 |
272.282 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
0.32 |
-1.74 |
-52.59 |
4 |
5 |
1 |
86 |
229.281 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.32 |
-3.44 |
-10.03 |
3 |
5 |
0 |
81 |
228.273 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.44 |
2 |
-48.73 |
2 |
4 |
1 |
60 |
282.263 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
4.44 |
0.3 |
-7.65 |
1 |
4 |
0 |
55 |
281.255 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.05 |
1.22 |
-48.4 |
2 |
4 |
1 |
60 |
264.273 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.05 |
-0.48 |
-10.35 |
1 |
4 |
0 |
55 |
263.265 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.41 |
4.76 |
-59.01 |
2 |
5 |
1 |
72 |
263.195 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.41 |
3.06 |
-8.27 |
1 |
5 |
0 |
67 |
262.187 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
0.94 |
1.28 |
-50.05 |
2 |
5 |
1 |
63 |
257.335 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
0.94 |
-0.42 |
-10.57 |
1 |
5 |
0 |
59 |
256.327 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
0.89 |
1.33 |
-54.02 |
2 |
4 |
1 |
60 |
228.293 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.89 |
-0.37 |
-11.14 |
1 |
4 |
0 |
55 |
227.285 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.57 |
1.08 |
-50.23 |
3 |
5 |
1 |
72 |
271.362 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.57 |
-0.62 |
-10.52 |
2 |
5 |
0 |
67 |
270.354 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.53 |
1.49 |
-54.89 |
3 |
5 |
1 |
72 |
271.362 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.53 |
-0.21 |
-9.91 |
2 |
5 |
0 |
67 |
270.354 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.45 |
1.8 |
-49.22 |
2 |
4 |
1 |
60 |
264.273 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.45 |
0.1 |
-9.12 |
1 |
4 |
0 |
55 |
263.265 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
0.70 |
-0.53 |
-50.57 |
3 |
5 |
1 |
72 |
243.308 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
0.70 |
-2.23 |
-11.11 |
2 |
5 |
0 |
67 |
242.3 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.26 |
2.22 |
-54.11 |
2 |
4 |
1 |
60 |
242.32 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.26 |
0.52 |
-10.86 |
1 |
4 |
0 |
55 |
241.312 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.02 |
0.78 |
-54.38 |
3 |
5 |
1 |
72 |
257.335 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.02 |
-0.92 |
-10.1 |
2 |
5 |
0 |
67 |
256.327 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.07 |
0.31 |
-50.3 |
3 |
5 |
1 |
72 |
257.335 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.07 |
-1.4 |
-10.73 |
2 |
5 |
0 |
67 |
256.327 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.38 |
2.51 |
-51.78 |
2 |
4 |
1 |
60 |
256.347 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.38 |
0.81 |
-10.07 |
1 |
4 |
0 |
55 |
255.339 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
0.27 |
-1.27 |
-52.93 |
4 |
5 |
1 |
86 |
229.281 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.27 |
-2.97 |
-10.93 |
3 |
5 |
0 |
81 |
228.273 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
0.65 |
-0.06 |
-54.08 |
3 |
5 |
1 |
72 |
243.308 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
0.65 |
-1.75 |
-10.33 |
2 |
5 |
0 |
67 |
242.3 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.05 |
1.42 |
-48.94 |
2 |
4 |
1 |
60 |
282.263 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
4.05 |
-0.28 |
-8.2 |
1 |
4 |
0 |
55 |
281.255 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.77 |
3.02 |
-54.23 |
2 |
4 |
1 |
60 |
256.347 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.77 |
1.32 |
-10.68 |
1 |
4 |
0 |
55 |
255.339 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
0.89 |
1.74 |
-53.6 |
2 |
5 |
1 |
63 |
257.335 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
0.89 |
0.04 |
-10.18 |
1 |
5 |
0 |
59 |
256.327 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
0.33 |
1.56 |
-65.78 |
4 |
7 |
1 |
115 |
238.223 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
0.33 |
-0.14 |
-16.96 |
3 |
7 |
0 |
110 |
237.215 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
0.88 |
2.06 |
-53.19 |
4 |
7 |
1 |
115 |
238.223 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
0.88 |
0.36 |
-10.38 |
3 |
7 |
0 |
110 |
237.215 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.45 |
3.75 |
-52.58 |
2 |
3 |
1 |
50 |
193.201 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.45 |
2.05 |
-9.33 |
1 |
3 |
0 |
45 |
192.193 |
2 |
↓
|
|