|
Analogs
-
21886767
-
-
21886714
-
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)
|
3.78 |
10.64 |
-15.13 |
1 |
5 |
0 |
58 |
352.482 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
3.78 |
10.99 |
-39.05 |
2 |
5 |
1 |
59 |
353.49 |
5 |
↓
|
|
|
|
|
|
|
|
|
Analogs
-
21886714
-
-
21886767
-
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)
|
3.84 |
10.41 |
-14.49 |
1 |
5 |
0 |
58 |
352.482 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
3.84 |
10.76 |
-37.79 |
2 |
5 |
1 |
59 |
353.49 |
4 |
↓
|
|
|
Analogs
-
21886717
-
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)
|
3.60 |
10.25 |
-13.9 |
1 |
5 |
0 |
58 |
356.445 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
3.60 |
10.62 |
-42.15 |
2 |
5 |
1 |
59 |
357.453 |
5 |
↓
|
|
|
Analogs
-
21886717
-
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)
|
3.60 |
10.25 |
-13.93 |
1 |
5 |
0 |
58 |
356.445 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
3.60 |
10.62 |
-42.13 |
2 |
5 |
1 |
59 |
357.453 |
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)
|
3.46 |
11.76 |
-49.22 |
2 |
6 |
1 |
63 |
396.559 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
3.46 |
12.11 |
-83.02 |
3 |
6 |
2 |
64 |
397.567 |
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)
|
4.34 |
11.32 |
-8.14 |
1 |
5 |
0 |
58 |
366.509 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
4.34 |
11.66 |
-36.29 |
2 |
5 |
1 |
59 |
367.517 |
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)
|
4.34 |
11.27 |
-8.14 |
1 |
5 |
0 |
58 |
366.509 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
4.34 |
11.62 |
-36.34 |
2 |
5 |
1 |
59 |
367.517 |
5 |
↓
|
|
|
Analogs
-
57825003
-
-
57825013
-
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 |
8.19 |
-7.78 |
1 |
7 |
0 |
95 |
328.372 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.08 |
8.45 |
-35.85 |
2 |
7 |
1 |
96 |
329.38 |
4 |
↓
|
|
|
Analogs
-
25493112
-
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 |
10.61 |
-6.97 |
0 |
3 |
0 |
29 |
267.376 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
3.98 |
10.96 |
-29.16 |
1 |
3 |
1 |
30 |
268.384 |
2 |
↓
|
|
|
Analogs
-
25493112
-
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 |
10.79 |
-6.65 |
0 |
3 |
0 |
29 |
267.376 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
3.98 |
11.15 |
-28.92 |
1 |
3 |
1 |
30 |
268.384 |
2 |
↓
|
|
|
Analogs
-
25493112
-
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 |
10.79 |
-7.04 |
0 |
3 |
0 |
29 |
267.376 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
3.98 |
11.15 |
-29.25 |
1 |
3 |
1 |
30 |
268.384 |
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)
|
2.83 |
8.37 |
-10.17 |
1 |
4 |
0 |
49 |
317.82 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.83 |
8.69 |
-32.11 |
2 |
4 |
1 |
50 |
318.828 |
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)
|
2.98 |
7.66 |
-11.25 |
1 |
5 |
0 |
58 |
331.391 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
2.98 |
7.88 |
-24.75 |
2 |
5 |
1 |
60 |
332.399 |
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)
|
2.98 |
7.67 |
-11.12 |
1 |
5 |
0 |
58 |
331.391 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
2.98 |
7.85 |
-24.78 |
2 |
5 |
1 |
60 |
332.399 |
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)
|
3.31 |
8.37 |
-15.57 |
2 |
5 |
0 |
72 |
344.846 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.31 |
8.69 |
-38.05 |
3 |
5 |
1 |
73 |
345.854 |
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)
|
2.25 |
6.31 |
-13.14 |
2 |
6 |
0 |
75 |
343.406 |
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)
|
2.29 |
6.21 |
-15.63 |
1 |
6 |
0 |
75 |
346.456 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
2.29 |
6.57 |
-40.57 |
2 |
6 |
1 |
76 |
347.464 |
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)
|
2.29 |
6.2 |
-17.84 |
1 |
6 |
0 |
75 |
346.456 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
2.29 |
6.56 |
-40.52 |
2 |
6 |
1 |
76 |
347.464 |
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)
|
2.54 |
6.12 |
-8.15 |
1 |
5 |
0 |
58 |
299.374 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.54 |
6.5 |
-32.28 |
2 |
5 |
1 |
60 |
300.382 |
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)
|
2.54 |
6.13 |
-8.21 |
1 |
5 |
0 |
58 |
299.374 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.54 |
6.5 |
-32.29 |
2 |
5 |
1 |
60 |
300.382 |
3 |
↓
|
|