|
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)
|
3.56 |
5.8 |
-52.79 |
1 |
6 |
-1 |
102 |
323.375 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.64 |
5.26 |
-99.89 |
0 |
6 |
-2 |
101 |
322.367 |
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)
|
2.71 |
3.11 |
-13.94 |
3 |
5 |
0 |
88 |
295.389 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.78 |
2.57 |
-54.23 |
2 |
5 |
-1 |
87 |
294.381 |
3 |
↓
|
|
|
Analogs
-
44257872
-
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 |
3.11 |
-14.09 |
3 |
5 |
0 |
88 |
295.389 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.80 |
2.57 |
-54.55 |
2 |
5 |
-1 |
87 |
294.381 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.73 |
2.96 |
-57.29 |
4 |
5 |
1 |
90 |
296.397 |
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)
|
3.09 |
3.48 |
-13.44 |
3 |
5 |
0 |
88 |
295.389 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.16 |
2.94 |
-52.02 |
2 |
5 |
-1 |
87 |
294.381 |
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)
|
3.23 |
3.54 |
-11.01 |
3 |
5 |
0 |
88 |
313.379 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.30 |
2.99 |
-45.79 |
2 |
5 |
-1 |
87 |
312.371 |
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)
|
3.11 |
3.89 |
-13.91 |
3 |
5 |
0 |
88 |
309.416 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.18 |
3.34 |
-54.05 |
2 |
5 |
-1 |
87 |
308.408 |
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)
|
3.34 |
3.67 |
-14.51 |
3 |
5 |
0 |
88 |
329.834 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.41 |
3.13 |
-54.23 |
2 |
5 |
-1 |
87 |
328.826 |
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)
|
3.34 |
3.67 |
-14.66 |
3 |
5 |
0 |
88 |
329.834 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.41 |
3.14 |
-54.58 |
2 |
5 |
-1 |
87 |
328.826 |
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)
|
3.74 |
3.69 |
-11.51 |
3 |
5 |
0 |
88 |
329.834 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.82 |
3.15 |
-48.5 |
2 |
5 |
-1 |
87 |
328.826 |
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)
|
2.85 |
0.38 |
-13.89 |
4 |
6 |
0 |
109 |
311.388 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.92 |
-0.16 |
-52.43 |
3 |
6 |
-1 |
107 |
310.38 |
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)
|
3.23 |
3.2 |
-11.54 |
3 |
5 |
0 |
88 |
313.379 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.30 |
2.66 |
-47.91 |
2 |
5 |
-1 |
87 |
312.371 |
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)
|
3.51 |
3.89 |
-14.08 |
3 |
5 |
0 |
88 |
309.416 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.59 |
3.35 |
-54.77 |
2 |
5 |
-1 |
87 |
308.408 |
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)
|
3.12 |
2.53 |
-13.59 |
3 |
6 |
0 |
98 |
325.415 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.19 |
1.99 |
-52.55 |
2 |
6 |
-1 |
96 |
324.407 |
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)
|
4.12 |
4.32 |
-12.94 |
3 |
5 |
0 |
88 |
343.861 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
3.19 |
3.78 |
-51.59 |
2 |
5 |
-1 |
87 |
342.853 |
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)
|
2.71 |
2.88 |
-17.3 |
3 |
6 |
0 |
98 |
325.415 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.79 |
2.35 |
-60.13 |
2 |
6 |
-1 |
96 |
324.407 |
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)
|
3.32 |
3.26 |
-12.6 |
3 |
5 |
0 |
88 |
331.369 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.39 |
2.72 |
-50.15 |
2 |
5 |
-1 |
87 |
330.361 |
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)
|
3.89 |
4.43 |
-14.5 |
3 |
5 |
0 |
88 |
323.443 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.96 |
3.89 |
-55.94 |
2 |
5 |
-1 |
87 |
322.435 |
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)
|
3.48 |
4.45 |
-14.32 |
3 |
5 |
0 |
88 |
323.443 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.56 |
3.93 |
-55.05 |
2 |
5 |
-1 |
87 |
322.435 |
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)
|
3.12 |
2.77 |
-13.1 |
3 |
6 |
0 |
98 |
325.415 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.19 |
2.22 |
-50.11 |
2 |
6 |
-1 |
96 |
324.407 |
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)
|
3.89 |
4.69 |
-13.77 |
3 |
5 |
0 |
88 |
323.443 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.96 |
4.15 |
-53.24 |
2 |
5 |
-1 |
87 |
322.435 |
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)
|
3.49 |
3.98 |
-13.92 |
3 |
5 |
0 |
88 |
309.416 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.56 |
3.44 |
-53.84 |
2 |
5 |
-1 |
87 |
308.408 |
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)
|
3.74 |
4 |
-11.01 |
3 |
5 |
0 |
88 |
329.834 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.82 |
3.45 |
-46.44 |
2 |
5 |
-1 |
87 |
328.826 |
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)
|
2.82 |
3.17 |
-15.99 |
3 |
5 |
0 |
88 |
313.379 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.89 |
2.63 |
-57.57 |
2 |
5 |
-1 |
87 |
312.371 |
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)
|
3.57 |
4.84 |
-13.45 |
3 |
5 |
0 |
88 |
323.443 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.64 |
4.32 |
-52.69 |
2 |
5 |
-1 |
87 |
322.435 |
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)
|
4.35 |
4.77 |
-10.67 |
3 |
5 |
0 |
88 |
364.279 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
3.42 |
4.22 |
-45.48 |
2 |
5 |
-1 |
87 |
363.271 |
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)
|
3.11 |
3.77 |
-14.02 |
3 |
5 |
0 |
88 |
309.416 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.18 |
3.23 |
-54.81 |
2 |
5 |
-1 |
87 |
308.408 |
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)
|
3.47 |
3.83 |
-14.38 |
3 |
5 |
0 |
88 |
374.285 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.54 |
3.28 |
-53.79 |
2 |
5 |
-1 |
87 |
373.277 |
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)
|
2.41 |
3.4 |
-17.92 |
3 |
6 |
0 |
112 |
320.399 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.49 |
2.85 |
-59.35 |
2 |
6 |
-1 |
111 |
319.391 |
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)
|
3.51 |
4.14 |
-13.33 |
3 |
5 |
0 |
88 |
309.416 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.59 |
3.59 |
-52.08 |
2 |
5 |
-1 |
87 |
308.408 |
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)
|
3.11 |
3.88 |
-14.06 |
3 |
5 |
0 |
88 |
309.416 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.18 |
3.33 |
-54.29 |
2 |
5 |
-1 |
87 |
308.408 |
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)
|
3.89 |
5 |
-12.51 |
3 |
5 |
0 |
88 |
323.443 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.96 |
4.47 |
-51.37 |
2 |
5 |
-1 |
87 |
322.435 |
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)
|
3.94 |
4.43 |
-14.7 |
3 |
5 |
0 |
88 |
364.279 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
3.01 |
3.88 |
-53.91 |
2 |
5 |
-1 |
87 |
363.271 |
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)
|
3.43 |
3.67 |
-14.8 |
3 |
5 |
0 |
88 |
347.824 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.50 |
3.13 |
-54.06 |
2 |
5 |
-1 |
87 |
346.816 |
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)
|
2.71 |
2.88 |
-17.56 |
3 |
6 |
0 |
98 |
325.415 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.79 |
2.35 |
-60.56 |
2 |
6 |
-1 |
96 |
324.407 |
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)
|
3.87 |
4.1 |
-11 |
3 |
5 |
0 |
88 |
374.285 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.95 |
3.55 |
-46.35 |
2 |
5 |
-1 |
87 |
373.277 |
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)
|
4.20 |
4.7 |
-14.04 |
3 |
5 |
0 |
88 |
453.181 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
3.28 |
4.17 |
-52.19 |
2 |
5 |
-1 |
87 |
452.173 |
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)
|
4.61 |
5.04 |
-10.21 |
3 |
5 |
0 |
88 |
453.181 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
3.68 |
4.49 |
-44.67 |
2 |
5 |
-1 |
87 |
452.173 |
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)
|
3.89 |
4.9 |
-13.36 |
3 |
5 |
0 |
88 |
323.443 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.96 |
4.36 |
-53.43 |
2 |
5 |
-1 |
87 |
322.435 |
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)
|
3.98 |
4.63 |
-13.74 |
3 |
5 |
0 |
88 |
323.443 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.05 |
4.1 |
-54.33 |
2 |
5 |
-1 |
87 |
322.435 |
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)
|
3.49 |
4.46 |
-12.4 |
3 |
5 |
0 |
88 |
309.416 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.56 |
3.92 |
-50.82 |
2 |
5 |
-1 |
87 |
308.408 |
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)
|
2.91 |
3.38 |
-17.73 |
3 |
5 |
0 |
88 |
331.369 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.99 |
2.84 |
-60.14 |
2 |
5 |
-1 |
87 |
330.361 |
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)
|
3.23 |
3.54 |
-13.24 |
3 |
5 |
0 |
88 |
313.379 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.30 |
2.99 |
-49.68 |
2 |
5 |
-1 |
87 |
312.371 |
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)
|
3.74 |
3.99 |
-12.61 |
3 |
5 |
0 |
88 |
329.834 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.82 |
3.45 |
-49.18 |
2 |
5 |
-1 |
87 |
328.826 |
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)
|
3.87 |
4.1 |
-12.52 |
3 |
5 |
0 |
88 |
374.285 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.95 |
3.55 |
-49 |
2 |
5 |
-1 |
87 |
373.277 |
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)
|
3.83 |
3.76 |
-11.41 |
3 |
5 |
0 |
88 |
347.824 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.91 |
3.23 |
-47.4 |
2 |
5 |
-1 |
87 |
346.816 |
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)
|
3.43 |
4.46 |
-24.25 |
3 |
5 |
0 |
88 |
339.467 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.50 |
3.92 |
-65 |
2 |
5 |
-1 |
87 |
338.459 |
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)
|
3.45 |
4.46 |
-19.36 |
3 |
5 |
0 |
88 |
339.467 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.52 |
3.92 |
-54.2 |
2 |
5 |
-1 |
87 |
338.459 |
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)
|
3.40 |
4.63 |
-17.95 |
3 |
5 |
0 |
88 |
339.467 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.48 |
4.09 |
-57.09 |
2 |
5 |
-1 |
87 |
338.459 |
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)
|
1.50 |
3.99 |
-56.3 |
4 |
5 |
1 |
90 |
324.451 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
0.57 |
3.44 |
-82.74 |
3 |
5 |
0 |
89 |
323.443 |
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)
|
1.50 |
3.98 |
-55.97 |
4 |
5 |
1 |
90 |
324.451 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
0.57 |
3.44 |
-82.89 |
3 |
5 |
0 |
89 |
323.443 |
4 |
↓
|
|