|
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)
|
4.44 |
10.34 |
-48.76 |
1 |
5 |
0 |
47 |
405.518 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
4.44 |
10.24 |
-8.68 |
0 |
5 |
0 |
46 |
404.51 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
4.44 |
13.34 |
-104.99 |
2 |
5 |
0 |
48 |
406.526 |
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)
|
3.75 |
8.03 |
-7.74 |
0 |
4 |
0 |
43 |
351.377 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
3.75 |
11 |
-43.57 |
1 |
4 |
1 |
44 |
352.385 |
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)
|
4.27 |
8.48 |
-7.24 |
0 |
4 |
0 |
43 |
367.832 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
4.27 |
11.45 |
-43.08 |
1 |
4 |
1 |
44 |
368.84 |
2 |
↓
|
|
|
Analogs
-
41587332
-
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)
|
4.87 |
8.92 |
-5.89 |
0 |
4 |
0 |
43 |
402.277 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
4.87 |
11.88 |
-42.99 |
1 |
4 |
1 |
44 |
403.285 |
2 |
↓
|
|
|
Analogs
-
41587332
-
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)
|
4.22 |
8.41 |
-7.48 |
0 |
4 |
0 |
43 |
367.832 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
4.22 |
11.37 |
-43.82 |
1 |
4 |
1 |
44 |
368.84 |
2 |
↓
|
|
|
Analogs
-
62001284
-
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)
|
3.22 |
7.06 |
-11.62 |
0 |
7 |
0 |
70 |
423.465 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
3.22 |
10.01 |
-48.89 |
1 |
7 |
1 |
72 |
424.473 |
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 |
8.45 |
-9.05 |
0 |
4 |
0 |
43 |
385.822 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
4.34 |
11.43 |
-44.65 |
1 |
4 |
1 |
44 |
386.83 |
2 |
↓
|
|
|
Analogs
-
41588126
-
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)
|
5.10 |
9.87 |
-7.38 |
0 |
4 |
0 |
43 |
375.468 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
5.10 |
12.85 |
-42.68 |
1 |
4 |
1 |
44 |
376.476 |
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)
|
3.52 |
8.67 |
-9.91 |
0 |
7 |
0 |
89 |
378.384 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.52 |
11.63 |
-47.8 |
1 |
7 |
1 |
90 |
379.392 |
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)
|
3.76 |
8.62 |
-9.96 |
0 |
6 |
0 |
69 |
391.423 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
3.76 |
11.58 |
-46.78 |
1 |
6 |
1 |
70 |
392.431 |
4 |
↓
|
|
|
Analogs
-
41586879
-
-
41586839
-
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)
|
4.85 |
8.85 |
-8.08 |
0 |
4 |
0 |
43 |
402.277 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
4.85 |
11.81 |
-43.53 |
1 |
4 |
1 |
44 |
403.285 |
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)
|
3.97 |
8.25 |
-8.88 |
0 |
5 |
0 |
52 |
377.44 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
3.97 |
11.23 |
-44.09 |
1 |
5 |
1 |
53 |
378.448 |
4 |
↓
|
|
|
|
|
Analogs
-
41588468
-
-
54333099
-
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)
|
3.22 |
6.54 |
-11.61 |
0 |
7 |
0 |
70 |
423.465 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
3.22 |
9.5 |
-47.45 |
1 |
7 |
1 |
72 |
424.473 |
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)
|
4.38 |
7.96 |
-8.57 |
0 |
5 |
0 |
52 |
442.309 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
4.38 |
10.92 |
-43.59 |
1 |
5 |
1 |
53 |
443.317 |
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)
|
4.35 |
8.5 |
-7.41 |
0 |
4 |
0 |
43 |
412.283 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
4.35 |
11.46 |
-43.87 |
1 |
4 |
1 |
44 |
413.291 |
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)
|
3.73 |
8.03 |
-7.28 |
0 |
4 |
0 |
43 |
351.377 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
3.73 |
11 |
-43.84 |
1 |
4 |
1 |
44 |
352.385 |
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)
|
4.24 |
8.48 |
-6.93 |
0 |
4 |
0 |
43 |
367.832 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
4.24 |
11.45 |
-43.23 |
1 |
4 |
1 |
44 |
368.84 |
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)
|
4.38 |
8.59 |
-6.85 |
0 |
4 |
0 |
43 |
412.283 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
4.38 |
11.55 |
-43.13 |
1 |
4 |
1 |
44 |
413.291 |
2 |
↓
|
|
|
|
|
Analogs
-
41658611
-
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 |
8.5 |
-7.58 |
0 |
4 |
0 |
43 |
347.414 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
3.99 |
11.49 |
-43.08 |
1 |
4 |
1 |
44 |
348.422 |
2 |
↓
|
|
|
|
|
Analogs
-
41587217
-
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)
|
5.30 |
10.27 |
-7.3 |
0 |
4 |
0 |
43 |
389.495 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
5.30 |
13.25 |
-42.59 |
1 |
4 |
1 |
44 |
390.503 |
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)
|
3.55 |
8.67 |
-10.37 |
0 |
7 |
0 |
89 |
378.384 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.55 |
11.64 |
-47.61 |
1 |
7 |
1 |
90 |
379.392 |
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)
|
4.40 |
8.58 |
-7.17 |
0 |
4 |
0 |
43 |
412.283 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
4.40 |
11.55 |
-43.06 |
1 |
4 |
1 |
44 |
413.291 |
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)
|
4.87 |
8.94 |
-8.36 |
0 |
4 |
0 |
43 |
402.277 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
4.87 |
11.91 |
-43.95 |
1 |
4 |
1 |
44 |
403.285 |
2 |
↓
|
|
|
Analogs
-
41587581
-
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 |
7.3 |
-10.18 |
0 |
7 |
0 |
70 |
423.465 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
3.42 |
10.27 |
-47.27 |
1 |
7 |
1 |
72 |
424.473 |
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)
|
3.69 |
8.36 |
-9.09 |
0 |
5 |
0 |
46 |
376.456 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.69 |
11.33 |
-43.49 |
1 |
5 |
1 |
47 |
377.464 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
3.69 |
12.1 |
-108.2 |
2 |
5 |
0 |
48 |
378.472 |
3 |
↓
|
|