|
|
|
Analogs
-
32369130
-
-
25461113
-
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)
|
3.54 |
9.78 |
-47.73 |
2 |
6 |
1 |
61 |
399.511 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
3.54 |
7.68 |
-13.03 |
1 |
6 |
0 |
60 |
398.503 |
7 |
↓
|
|
|
Analogs
-
25462337
-
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)
|
4.13 |
10.71 |
-50.19 |
2 |
3 |
1 |
34 |
361.868 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
4.13 |
8.49 |
-9.74 |
1 |
3 |
0 |
32 |
360.86 |
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)
|
4.26 |
10.83 |
-49.76 |
2 |
3 |
1 |
34 |
406.319 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
4.26 |
8.61 |
-9.28 |
1 |
3 |
0 |
32 |
405.311 |
4 |
↓
|
|
|
|
|
Analogs
-
30318688
-
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)
|
4.26 |
10.83 |
-44.71 |
2 |
3 |
1 |
34 |
406.319 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
4.26 |
8.6 |
-7.89 |
1 |
3 |
0 |
32 |
405.311 |
4 |
↓
|
|
|
|
|
|
|
|
|
Analogs
-
31339011
-
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)
|
4.26 |
10.84 |
-51.79 |
2 |
3 |
1 |
34 |
406.319 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
4.26 |
8.61 |
-11.59 |
1 |
3 |
0 |
32 |
405.311 |
4 |
↓
|
|
|
Analogs
-
30318466
-
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)
|
4.13 |
10.74 |
-46.78 |
2 |
3 |
1 |
34 |
361.868 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
4.13 |
8.51 |
-10.33 |
1 |
3 |
0 |
32 |
360.86 |
4 |
↓
|
|
|
Analogs
-
29911384
-
-
29911388
-
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)
|
2.59 |
5.58 |
-50.23 |
4 |
7 |
1 |
103 |
418.539 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
2.59 |
3.36 |
-19.57 |
3 |
7 |
0 |
102 |
417.531 |
6 |
↓
|
|
|
Analogs
-
25460848
-
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)
|
4.48 |
10.99 |
-50.3 |
2 |
4 |
1 |
43 |
375.439 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
4.48 |
8.76 |
-13.04 |
1 |
4 |
0 |
42 |
374.431 |
6 |
↓
|
|
|
Analogs
-
30318484
-
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)
|
4.13 |
10.74 |
-51.81 |
2 |
3 |
1 |
34 |
361.868 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
4.13 |
8.51 |
-11.74 |
1 |
3 |
0 |
32 |
360.86 |
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)
|
4.26 |
10.84 |
-46.49 |
2 |
3 |
1 |
34 |
406.319 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
4.26 |
8.61 |
-10.1 |
1 |
3 |
0 |
32 |
405.311 |
4 |
↓
|
|
|
Analogs
-
25461413
-
-
25461087
-
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)
|
2.16 |
6.75 |
-54.81 |
4 |
5 |
1 |
77 |
352.458 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.16 |
4.66 |
-18.82 |
3 |
5 |
0 |
75 |
351.45 |
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)
|
4.23 |
12.04 |
-50.63 |
2 |
7 |
1 |
89 |
452.453 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
4.23 |
9.94 |
-16.56 |
1 |
7 |
0 |
87 |
451.445 |
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)
|
3.95 |
12.86 |
-83.2 |
3 |
5 |
2 |
47 |
397.563 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
3.95 |
8.26 |
-12.34 |
1 |
5 |
0 |
45 |
395.547 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
3.95 |
10.77 |
-34.32 |
2 |
5 |
1 |
46 |
396.555 |
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)
|
2.58 |
8.63 |
-56.53 |
3 |
5 |
1 |
63 |
352.458 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
2.58 |
6.36 |
-21.45 |
2 |
5 |
0 |
61 |
351.45 |
6 |
↓
|
|