|
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 |
4.58 |
-50.23 |
2 |
6 |
1 |
81 |
239.251 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.47 |
2.88 |
-11.06 |
1 |
6 |
0 |
76 |
238.243 |
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)
|
2.50 |
3.6 |
-39.91 |
2 |
3 |
1 |
35 |
248.224 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.50 |
1.89 |
-5.29 |
1 |
3 |
0 |
30 |
247.216 |
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)
|
1.26 |
4.18 |
-43.83 |
2 |
3 |
1 |
50 |
189.238 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.26 |
2.48 |
-6.2 |
1 |
3 |
0 |
45 |
188.23 |
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)
|
0.32 |
0.57 |
-43.5 |
4 |
4 |
1 |
69 |
207.253 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
0.32 |
-1.13 |
-12.04 |
3 |
4 |
0 |
64 |
206.245 |
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)
|
1.47 |
4.03 |
-44.05 |
2 |
6 |
1 |
81 |
239.251 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.47 |
2.33 |
-7.82 |
1 |
6 |
0 |
76 |
238.243 |
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)
|
1.67 |
3.18 |
-42.94 |
2 |
3 |
1 |
35 |
212.244 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.67 |
1.48 |
-8.31 |
1 |
3 |
0 |
30 |
211.236 |
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)
|
1.46 |
4.52 |
-46.63 |
2 |
5 |
1 |
72 |
209.225 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.46 |
2.82 |
-7.87 |
1 |
5 |
0 |
67 |
208.217 |
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)
|
1.48 |
4.52 |
-46.85 |
2 |
5 |
1 |
72 |
209.225 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.48 |
2.82 |
-8.82 |
1 |
5 |
0 |
67 |
208.217 |
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)
|
1.23 |
4.27 |
-41.42 |
2 |
3 |
1 |
50 |
189.238 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.23 |
2.57 |
-5.17 |
1 |
3 |
0 |
45 |
188.23 |
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)
|
1.37 |
4.42 |
-45 |
2 |
3 |
1 |
50 |
207.228 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.37 |
2.71 |
-4.77 |
1 |
3 |
0 |
45 |
206.22 |
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)
|
2.43 |
4.64 |
-39.18 |
2 |
2 |
1 |
26 |
261.114 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.43 |
2.94 |
-2.5 |
1 |
2 |
0 |
21 |
260.106 |
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)
|
1.17 |
3 |
-42.92 |
2 |
4 |
1 |
44 |
224.28 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.17 |
1.3 |
-8.95 |
1 |
4 |
0 |
40 |
223.272 |
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)
|
2.79 |
4.66 |
-36.95 |
2 |
2 |
1 |
26 |
233.118 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.79 |
2.96 |
-3.51 |
1 |
2 |
0 |
21 |
232.11 |
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)
|
0.34 |
0.58 |
-45.63 |
4 |
4 |
1 |
69 |
207.253 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
0.34 |
-1.13 |
-11.53 |
3 |
4 |
0 |
64 |
206.245 |
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)
|
0.30 |
0.76 |
-39.76 |
4 |
4 |
1 |
69 |
207.253 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
0.30 |
-0.94 |
-8.48 |
3 |
4 |
0 |
64 |
206.245 |
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)
|
0.44 |
0.8 |
-42.59 |
4 |
4 |
1 |
69 |
225.243 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
0.44 |
-0.9 |
-10.05 |
3 |
4 |
0 |
64 |
224.235 |
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)
|
0.44 |
0.8 |
-45.39 |
4 |
4 |
1 |
69 |
225.243 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
0.44 |
-0.9 |
-7.56 |
3 |
4 |
0 |
64 |
224.235 |
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)
|
2.40 |
4.79 |
-41.17 |
2 |
2 |
1 |
26 |
232.225 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.40 |
3.08 |
-4.13 |
1 |
2 |
0 |
21 |
231.217 |
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)
|
2.29 |
4.55 |
-38.81 |
2 |
2 |
1 |
26 |
243.124 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.29 |
2.85 |
-2.7 |
1 |
2 |
0 |
21 |
242.116 |
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)
|
1.37 |
4.4 |
-42.5 |
2 |
3 |
1 |
50 |
207.228 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.37 |
2.7 |
-5.26 |
1 |
3 |
0 |
45 |
206.22 |
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)
|
2.43 |
4.62 |
-41.07 |
2 |
2 |
1 |
26 |
261.114 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.43 |
2.92 |
-2.29 |
1 |
2 |
0 |
21 |
260.106 |
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)
|
1.28 |
4.2 |
-43.58 |
2 |
3 |
1 |
50 |
189.238 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.28 |
2.5 |
-7.55 |
1 |
3 |
0 |
45 |
188.23 |
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)
|
1.44 |
4.52 |
-43.86 |
2 |
5 |
1 |
72 |
209.225 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.44 |
2.82 |
-6.54 |
1 |
5 |
0 |
67 |
208.217 |
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)
|
2.81 |
4.77 |
-40.98 |
2 |
2 |
1 |
26 |
233.118 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.81 |
3.07 |
-5.46 |
1 |
2 |
0 |
21 |
232.11 |
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)
|
1.58 |
4.59 |
-42.34 |
2 |
5 |
1 |
72 |
227.215 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.58 |
2.89 |
-4.44 |
1 |
5 |
0 |
67 |
226.207 |
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)
|
2.43 |
4.65 |
-40.85 |
2 |
2 |
1 |
26 |
261.114 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.43 |
2.95 |
-2.2 |
1 |
2 |
0 |
21 |
260.106 |
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)
|
1.84 |
5.21 |
-48.41 |
2 |
5 |
1 |
72 |
223.252 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.84 |
3.51 |
-6.24 |
1 |
5 |
0 |
67 |
222.244 |
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)
|
2.19 |
3.82 |
-39.13 |
2 |
3 |
1 |
35 |
228.699 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.19 |
2.12 |
-3.88 |
1 |
3 |
0 |
30 |
227.691 |
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 |
4.08 |
-42.78 |
2 |
2 |
1 |
26 |
200.208 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.76 |
2.38 |
-4.33 |
1 |
2 |
0 |
21 |
199.2 |
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)
|
2.22 |
5.26 |
-47.1 |
2 |
5 |
1 |
72 |
288.121 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.22 |
3.56 |
-4.79 |
1 |
5 |
0 |
67 |
287.113 |
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)
|
2.09 |
5.05 |
-44.88 |
2 |
5 |
1 |
72 |
243.67 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.09 |
3.34 |
-4.59 |
1 |
5 |
0 |
67 |
242.662 |
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)
|
1.96 |
3.98 |
-39 |
2 |
3 |
1 |
35 |
208.281 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.96 |
2.28 |
-4.09 |
1 |
3 |
0 |
30 |
207.273 |
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)
|
2.73 |
5.53 |
-40.02 |
2 |
2 |
1 |
26 |
206.309 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.73 |
3.83 |
-3.51 |
1 |
2 |
0 |
21 |
205.301 |
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)
|
2.35 |
5.12 |
-38.94 |
2 |
2 |
1 |
26 |
192.282 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.35 |
3.42 |
-3.31 |
1 |
2 |
0 |
21 |
191.274 |
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)
|
2.35 |
5.22 |
-39.67 |
2 |
2 |
1 |
26 |
192.282 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.35 |
3.52 |
-3.28 |
1 |
2 |
0 |
21 |
191.274 |
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)
|
1.78 |
4.09 |
-39.7 |
2 |
2 |
1 |
26 |
200.208 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.78 |
2.39 |
-3.01 |
1 |
2 |
0 |
21 |
199.2 |
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)
|
2.44 |
5.24 |
-38.61 |
2 |
2 |
1 |
26 |
192.282 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.44 |
3.54 |
-3.07 |
1 |
2 |
0 |
21 |
191.274 |
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)
|
2.27 |
4.26 |
-37.36 |
2 |
2 |
1 |
26 |
216.663 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.27 |
2.56 |
-4.21 |
1 |
2 |
0 |
21 |
215.655 |
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)
|
2.09 |
5.16 |
-47.18 |
2 |
5 |
1 |
72 |
243.67 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.09 |
3.46 |
-4.82 |
1 |
5 |
0 |
67 |
242.662 |
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)
|
2.42 |
4.8 |
-40.64 |
2 |
2 |
1 |
26 |
232.225 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.42 |
3.1 |
-5.57 |
1 |
2 |
0 |
21 |
231.217 |
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)
|
2.35 |
5.02 |
-37.04 |
2 |
2 |
1 |
26 |
192.282 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.35 |
3.32 |
-5.45 |
1 |
2 |
0 |
21 |
191.274 |
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)
|
2.32 |
3.93 |
-39.1 |
2 |
3 |
1 |
35 |
273.15 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.32 |
2.23 |
-3.8 |
1 |
3 |
0 |
30 |
272.142 |
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)
|
2.32 |
3.76 |
-41.08 |
2 |
3 |
1 |
35 |
273.15 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.32 |
2.06 |
-7 |
1 |
3 |
0 |
30 |
272.142 |
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)
|
2.43 |
4.46 |
-41.89 |
2 |
2 |
1 |
26 |
261.114 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.43 |
2.76 |
-6.02 |
1 |
2 |
0 |
21 |
260.106 |
3 |
↓
|
|