|
|
|
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 |
10.34 |
-121.15 |
3 |
6 |
0 |
63 |
437.584 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
4.05 |
7.85 |
-9.04 |
1 |
6 |
0 |
60 |
435.568 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
4.05 |
10.81 |
-49.5 |
1 |
6 |
0 |
64 |
435.568 |
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)
|
3.68 |
9.69 |
-125.68 |
3 |
6 |
0 |
63 |
423.557 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.68 |
7.78 |
-44.32 |
0 |
6 |
-1 |
63 |
420.533 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.68 |
10.16 |
-49.48 |
1 |
6 |
0 |
64 |
421.541 |
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)
|
3.42 |
7.7 |
-103.7 |
4 |
7 |
0 |
83 |
467.61 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
3.42 |
5.89 |
-48.61 |
1 |
7 |
-1 |
83 |
464.586 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
3.42 |
5.34 |
-10.87 |
2 |
7 |
0 |
80 |
465.594 |
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)
|
3.04 |
7.06 |
-104.56 |
4 |
7 |
0 |
83 |
453.583 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
3.04 |
4.68 |
-10.94 |
2 |
7 |
0 |
80 |
451.567 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
3.04 |
7.52 |
-32.36 |
2 |
7 |
0 |
84 |
451.567 |
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)
|
4.43 |
10.75 |
-109.87 |
3 |
6 |
0 |
63 |
451.611 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
4.43 |
9.13 |
-45.79 |
0 |
6 |
-1 |
63 |
448.587 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
4.43 |
8.37 |
-8.46 |
1 |
6 |
0 |
60 |
449.595 |
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)
|
4.05 |
10.1 |
-114.83 |
3 |
6 |
0 |
63 |
437.584 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
4.05 |
8.48 |
-44.84 |
0 |
6 |
-1 |
63 |
434.56 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
4.05 |
7.72 |
-8.53 |
1 |
6 |
0 |
60 |
435.568 |
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)
|
4.50 |
10.14 |
-52.41 |
2 |
8 |
0 |
88 |
494.612 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
4.50 |
10.63 |
-46.74 |
0 |
8 |
-1 |
89 |
492.596 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
4.50 |
12.39 |
-106.46 |
3 |
8 |
0 |
89 |
495.62 |
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)
|
4.13 |
9.49 |
-53.89 |
2 |
8 |
0 |
88 |
480.585 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
4.13 |
9.98 |
-46 |
0 |
8 |
-1 |
89 |
478.569 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
4.13 |
9.38 |
-12.87 |
1 |
8 |
0 |
86 |
479.577 |
8 |
↓
|
|
|
|
|
|
|
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|
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|
|
Analogs
-
41514068
-
-
41514883
-
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)
|
3.99 |
7.56 |
-39.74 |
2 |
6 |
1 |
67 |
474.375 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.99 |
5.97 |
-44.45 |
0 |
6 |
-1 |
69 |
472.359 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.99 |
5.2 |
-8.73 |
1 |
6 |
0 |
66 |
473.367 |
4 |
↓
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
Analogs
-
41514851
-
-
41584837
-
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)
|
2.61 |
3.96 |
-42.09 |
3 |
8 |
1 |
97 |
455.531 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
2.61 |
2.24 |
-49.96 |
1 |
8 |
-1 |
98 |
453.515 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.61 |
4.53 |
-30.44 |
2 |
8 |
0 |
100 |
454.523 |
7 |
↓
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Analogs
-
41514883
-
-
41513871
-
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)
|
3.36 |
5.29 |
-40.84 |
3 |
7 |
1 |
88 |
504.401 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.36 |
3.59 |
-46.86 |
1 |
7 |
-1 |
89 |
502.385 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
3.36 |
3.02 |
-10.72 |
2 |
7 |
0 |
86 |
503.393 |
6 |
↓
|
|