|
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 |
2.87 |
-44.5 |
3 |
5 |
1 |
57 |
357.272 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.46 |
0.61 |
-9.51 |
2 |
5 |
0 |
56 |
356.264 |
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)
|
2.28 |
4.78 |
-43.28 |
2 |
5 |
1 |
46 |
332.346 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
2.28 |
4.65 |
-46.79 |
2 |
5 |
1 |
46 |
332.346 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
2.28 |
2.32 |
-9.75 |
1 |
5 |
0 |
45 |
331.338 |
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)
|
1.34 |
2.5 |
-17.18 |
1 |
7 |
0 |
73 |
374.894 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.34 |
4.68 |
-57.23 |
2 |
7 |
1 |
74 |
375.902 |
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)
|
0.64 |
5.85 |
-38.05 |
2 |
9 |
0 |
123 |
350.375 |
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)
|
0.64 |
6.6 |
-47.75 |
2 |
9 |
0 |
123 |
350.375 |
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)
|
0.05 |
6.57 |
-50.03 |
3 |
9 |
0 |
132 |
336.348 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
0.05 |
7.92 |
-107.55 |
4 |
9 |
1 |
136 |
337.356 |
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)
|
0.05 |
6.44 |
-54.61 |
3 |
9 |
0 |
132 |
336.348 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
0.05 |
7.77 |
-116.17 |
4 |
9 |
1 |
136 |
337.356 |
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)
|
2.64 |
6.72 |
-42.69 |
2 |
4 |
1 |
37 |
377.253 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
2.64 |
4.45 |
-8.98 |
1 |
4 |
0 |
36 |
376.245 |
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)
|
1.78 |
6.44 |
-50.62 |
2 |
5 |
1 |
54 |
340.394 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
1.78 |
4.18 |
-13.85 |
1 |
5 |
0 |
53 |
339.386 |
7 |
↓
|
|
|
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)
|
3.14 |
7.04 |
-41.52 |
2 |
4 |
1 |
37 |
367.247 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
3.14 |
4.77 |
-9.94 |
1 |
4 |
0 |
36 |
366.239 |
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)
|
3.16 |
7.1 |
-43.66 |
2 |
4 |
1 |
37 |
367.247 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
3.16 |
4.83 |
-9.32 |
1 |
4 |
0 |
36 |
366.239 |
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)
|
2.02 |
6.02 |
-45.83 |
2 |
4 |
1 |
37 |
316.347 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
2.02 |
3.75 |
-10.31 |
1 |
4 |
0 |
36 |
315.339 |
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)
|
0.55 |
0.92 |
-52.49 |
4 |
7 |
1 |
97 |
377.437 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
0.55 |
-1.35 |
-16.43 |
3 |
7 |
0 |
96 |
376.429 |
7 |
↓
|
|
|
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 |
2.76 |
-54.21 |
4 |
6 |
1 |
80 |
341.382 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
0.70 |
0.5 |
-19.07 |
3 |
6 |
0 |
79 |
340.374 |
7 |
↓
|
|
|
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)
|
2.65 |
6.6 |
-44.35 |
2 |
4 |
1 |
37 |
350.792 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
2.65 |
4.34 |
-8.35 |
1 |
4 |
0 |
36 |
349.784 |
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)
|
1.58 |
6.42 |
-44.29 |
2 |
5 |
1 |
61 |
323.367 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.58 |
4.14 |
-10.45 |
1 |
5 |
0 |
59 |
322.359 |
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)
|
2.78 |
6.7 |
-44.44 |
2 |
4 |
1 |
37 |
395.243 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
2.78 |
4.45 |
-8.32 |
1 |
4 |
0 |
36 |
394.235 |
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)
|
2.13 |
6.08 |
-48.99 |
2 |
4 |
1 |
37 |
334.337 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
2.13 |
3.81 |
-11.18 |
1 |
4 |
0 |
36 |
333.329 |
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)
|
2.26 |
7.09 |
-42.78 |
2 |
4 |
1 |
37 |
344.451 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.26 |
4.84 |
-10.28 |
1 |
4 |
0 |
36 |
343.443 |
7 |
↓
|
|
|
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)
|
2.24 |
6.76 |
-53.15 |
2 |
5 |
1 |
61 |
357.812 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
2.24 |
4.49 |
-15.48 |
1 |
5 |
0 |
59 |
356.804 |
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)
|
2.21 |
7.56 |
-53.54 |
2 |
7 |
1 |
83 |
357.381 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.21 |
5.3 |
-18.47 |
1 |
7 |
0 |
81 |
356.373 |
7 |
↓
|
|
|
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 |
6.67 |
-53.69 |
2 |
7 |
1 |
83 |
343.354 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
1.84 |
4.4 |
-14.54 |
1 |
7 |
0 |
81 |
342.346 |
7 |
↓
|
|
|
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)
|
2.21 |
7.56 |
-53.63 |
2 |
7 |
1 |
83 |
357.381 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.21 |
5.3 |
-14 |
1 |
7 |
0 |
81 |
356.373 |
7 |
↓
|
|
|
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)
|
1.63 |
6.35 |
-50.5 |
2 |
5 |
1 |
61 |
323.367 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.63 |
4.08 |
-13.46 |
1 |
5 |
0 |
59 |
322.359 |
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)
|
2.19 |
7.49 |
-51.37 |
2 |
7 |
1 |
83 |
357.381 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.19 |
5.25 |
-12.32 |
1 |
7 |
0 |
81 |
356.373 |
7 |
↓
|
|
|
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)
|
1.82 |
6.1 |
-50.54 |
2 |
8 |
1 |
92 |
373.38 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
1.82 |
3.84 |
-11.96 |
1 |
8 |
0 |
91 |
372.372 |
8 |
↓
|
|
|
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)
|
1.81 |
6.66 |
-50.61 |
2 |
7 |
1 |
83 |
343.354 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
1.81 |
4.39 |
-12.27 |
1 |
7 |
0 |
81 |
342.346 |
7 |
↓
|
|
|
Analogs
-
42764111
-
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)
|
1.61 |
6.35 |
-49.81 |
2 |
5 |
1 |
61 |
323.367 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.61 |
4.08 |
-15.53 |
1 |
5 |
0 |
59 |
322.359 |
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)
|
1.82 |
6.09 |
-49.95 |
2 |
8 |
1 |
92 |
373.38 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
1.82 |
3.83 |
-16.42 |
1 |
8 |
0 |
91 |
372.372 |
8 |
↓
|
|
|
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)
|
1.82 |
6.27 |
-47.43 |
2 |
8 |
1 |
92 |
373.38 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
1.82 |
4 |
-10.74 |
1 |
8 |
0 |
91 |
372.372 |
8 |
↓
|
|
|
Analogs
-
26160238
-
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)
|
1.79 |
7.01 |
-46.21 |
2 |
7 |
1 |
83 |
343.354 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
1.79 |
4.74 |
-11.83 |
1 |
7 |
0 |
81 |
342.346 |
7 |
↓
|
|
|
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)
|
2.80 |
6.8 |
-37.55 |
2 |
5 |
1 |
46 |
334.484 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
2.80 |
7.41 |
-40.5 |
2 |
5 |
1 |
46 |
334.484 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
2.80 |
5.03 |
-7.48 |
1 |
5 |
0 |
45 |
333.476 |
7 |
↓
|
|
|
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 |
7.6 |
-53.93 |
2 |
5 |
1 |
54 |
304.414 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.47 |
5.31 |
-14.3 |
1 |
5 |
0 |
53 |
303.406 |
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)
|
0.92 |
6.37 |
-54.01 |
2 |
5 |
1 |
54 |
312.34 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
0.92 |
4.13 |
-13.37 |
1 |
5 |
0 |
53 |
311.332 |
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)
|
3.35 |
8.77 |
-39.97 |
2 |
4 |
1 |
37 |
350.552 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
3.35 |
8.76 |
-40.42 |
2 |
4 |
1 |
37 |
350.552 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
3.35 |
6.49 |
-7.36 |
1 |
4 |
0 |
36 |
349.544 |
8 |
↓
|
|