|
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)
|
3.08 |
5.17 |
-12.89 |
2 |
7 |
0 |
80 |
425.529 |
8 |
↓
|
Lo
Low (pH 4.5-6)
|
3.08 |
7.11 |
-50.28 |
3 |
7 |
1 |
81 |
426.537 |
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)
|
3.08 |
5.44 |
-13.6 |
2 |
7 |
0 |
80 |
425.529 |
8 |
↓
|
Lo
Low (pH 4.5-6)
|
3.08 |
7.55 |
-51.9 |
3 |
7 |
1 |
81 |
426.537 |
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)
|
3.08 |
5.16 |
-13.53 |
2 |
7 |
0 |
80 |
425.529 |
8 |
↓
|
Lo
Low (pH 4.5-6)
|
3.08 |
7.09 |
-51.1 |
3 |
7 |
1 |
81 |
426.537 |
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)
|
3.08 |
5.45 |
-13.94 |
2 |
7 |
0 |
80 |
425.529 |
8 |
↓
|
Lo
Low (pH 4.5-6)
|
3.08 |
7.56 |
-52.04 |
3 |
7 |
1 |
81 |
426.537 |
8 |
↓
|
|
|
|
|
|
|
Analogs
-
25446069
-
-
25446076
-
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)
|
2.95 |
6.86 |
-13.26 |
2 |
8 |
0 |
89 |
483.609 |
11 |
↓
|
Lo
Low (pH 4.5-6)
|
2.95 |
8.8 |
-53.05 |
3 |
8 |
1 |
90 |
484.617 |
11 |
↓
|
|
|
Analogs
-
25446069
-
-
25446076
-
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)
|
2.95 |
7.11 |
-14.26 |
2 |
8 |
0 |
89 |
483.609 |
11 |
↓
|
Lo
Low (pH 4.5-6)
|
2.95 |
9.35 |
-57.79 |
3 |
8 |
1 |
90 |
484.617 |
11 |
↓
|
|
|
Analogs
-
25446069
-
-
25446076
-
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)
|
2.95 |
7.46 |
-14.73 |
2 |
8 |
0 |
89 |
483.609 |
11 |
↓
|
Lo
Low (pH 4.5-6)
|
2.95 |
9.43 |
-55.59 |
3 |
8 |
1 |
90 |
484.617 |
11 |
↓
|
|
|
Analogs
-
25446069
-
-
25446076
-
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)
|
2.95 |
6.84 |
-14.14 |
2 |
8 |
0 |
89 |
483.609 |
11 |
↓
|
Lo
Low (pH 4.5-6)
|
2.95 |
9.06 |
-56.71 |
3 |
8 |
1 |
90 |
484.617 |
11 |
↓
|
|
|
Analogs
-
37114756
-
-
37114757
-
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)
|
2.67 |
4.59 |
-16.68 |
2 |
8 |
0 |
89 |
455.555 |
9 |
↓
|
Lo
Low (pH 4.5-6)
|
2.67 |
6.8 |
-58.58 |
3 |
8 |
1 |
90 |
456.563 |
9 |
↓
|
|
|
Analogs
-
37114756
-
-
37114757
-
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)
|
2.67 |
5.36 |
-16.14 |
2 |
8 |
0 |
89 |
455.555 |
9 |
↓
|
Lo
Low (pH 4.5-6)
|
2.67 |
7.46 |
-55.63 |
3 |
8 |
1 |
90 |
456.563 |
9 |
↓
|
|
|
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 |
4.77 |
-19.4 |
2 |
9 |
0 |
98 |
471.554 |
11 |
↓
|
Lo
Low (pH 4.5-6)
|
2.78 |
6.97 |
-60.32 |
3 |
9 |
1 |
100 |
472.562 |
11 |
↓
|
|
|
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 |
5.54 |
-19.02 |
2 |
9 |
0 |
98 |
471.554 |
11 |
↓
|
Lo
Low (pH 4.5-6)
|
2.78 |
7.63 |
-57.62 |
3 |
9 |
1 |
100 |
472.562 |
11 |
↓
|
|
|
Analogs
-
37114756
-
-
37114757
-
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)
|
2.67 |
4.6 |
-16.88 |
2 |
8 |
0 |
89 |
455.555 |
9 |
↓
|
Lo
Low (pH 4.5-6)
|
2.67 |
6.81 |
-58.75 |
3 |
8 |
1 |
90 |
456.563 |
9 |
↓
|
|
|
Analogs
-
37114756
-
-
37114757
-
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)
|
2.67 |
5.37 |
-16.37 |
2 |
8 |
0 |
89 |
455.555 |
9 |
↓
|
Lo
Low (pH 4.5-6)
|
2.67 |
7.47 |
-55.8 |
3 |
8 |
1 |
90 |
456.563 |
9 |
↓
|
|
|
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 |
4.64 |
-15.51 |
2 |
9 |
0 |
98 |
485.581 |
11 |
↓
|
Lo
Low (pH 4.5-6)
|
2.64 |
6.57 |
-55.22 |
3 |
9 |
1 |
100 |
486.589 |
11 |
↓
|
|
|
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 |
4.91 |
-16.45 |
2 |
9 |
0 |
98 |
485.581 |
11 |
↓
|
Lo
Low (pH 4.5-6)
|
2.64 |
6.87 |
-56.76 |
3 |
9 |
1 |
100 |
486.589 |
11 |
↓
|
|
|
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)
|
2.01 |
3.34 |
-16.09 |
2 |
8 |
0 |
89 |
445.491 |
9 |
↓
|
Lo
Low (pH 4.5-6)
|
2.01 |
5.55 |
-59.62 |
3 |
8 |
1 |
90 |
446.499 |
9 |
↓
|
|
|
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)
|
2.01 |
4.11 |
-15.64 |
2 |
8 |
0 |
89 |
445.491 |
9 |
↓
|
Lo
Low (pH 4.5-6)
|
2.01 |
6.21 |
-56.37 |
3 |
8 |
1 |
90 |
446.499 |
9 |
↓
|
|
|
Analogs
-
13010467
-
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)
|
3.85 |
6.43 |
-11.78 |
2 |
7 |
0 |
80 |
457.546 |
11 |
↓
|
Lo
Low (pH 4.5-6)
|
3.85 |
8.35 |
-51.56 |
3 |
7 |
1 |
81 |
458.554 |
11 |
↓
|
|
|
Analogs
-
13010466
-
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)
|
3.85 |
5.89 |
-12.11 |
2 |
7 |
0 |
80 |
457.546 |
11 |
↓
|
Lo
Low (pH 4.5-6)
|
3.85 |
8.33 |
-51.03 |
3 |
7 |
1 |
81 |
458.554 |
11 |
↓
|
|
|
Analogs
-
23560097
-
-
23560101
-
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)
|
3.37 |
6.92 |
-10.09 |
2 |
6 |
0 |
71 |
441.547 |
8 |
↓
|
Lo
Low (pH 4.5-6)
|
3.37 |
9.73 |
-50.97 |
3 |
6 |
1 |
72 |
442.555 |
8 |
↓
|
|
|
Analogs
-
23560097
-
-
23560101
-
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)
|
3.37 |
7.45 |
-9.1 |
2 |
6 |
0 |
71 |
441.547 |
8 |
↓
|
Lo
Low (pH 4.5-6)
|
3.37 |
9.37 |
-48.43 |
3 |
6 |
1 |
72 |
442.555 |
8 |
↓
|
|
|
Analogs
-
23560910
-
-
23560914
-
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)
|
3.39 |
7.07 |
-10.88 |
2 |
6 |
0 |
71 |
441.547 |
8 |
↓
|
Lo
Low (pH 4.5-6)
|
3.39 |
9.53 |
-51.86 |
3 |
6 |
1 |
72 |
442.555 |
8 |
↓
|
|
|
Analogs
-
23560910
-
-
23560914
-
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)
|
3.39 |
7.53 |
-9.97 |
2 |
6 |
0 |
71 |
441.547 |
8 |
↓
|
Lo
Low (pH 4.5-6)
|
3.39 |
9.56 |
-50.74 |
3 |
6 |
1 |
72 |
442.555 |
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)
|
2.14 |
2 |
-11.29 |
3 |
7 |
0 |
91 |
397.475 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
2.14 |
4.29 |
-46.77 |
4 |
7 |
1 |
92 |
398.483 |
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)
|
2.14 |
2.38 |
-11.46 |
3 |
7 |
0 |
91 |
397.475 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
2.14 |
4.28 |
-47.23 |
4 |
7 |
1 |
92 |
398.483 |
7 |
↓
|
|