|
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 |
10.82 |
-47.96 |
1 |
6 |
0 |
60 |
456.566 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
4.24 |
10.71 |
-11.68 |
0 |
6 |
0 |
59 |
455.558 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
4.24 |
11.27 |
-156.02 |
2 |
6 |
0 |
61 |
457.574 |
6 |
↓
|
|
|
|
|
Analogs
-
41652863
-
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)
|
4.06 |
8.94 |
-10.45 |
0 |
5 |
0 |
56 |
418.88 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
4.06 |
9.4 |
-43.13 |
1 |
5 |
1 |
57 |
419.888 |
3 |
↓
|
|
|
Analogs
-
41587346
-
-
41653089
-
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)
|
4.67 |
9.38 |
-9.04 |
0 |
5 |
0 |
56 |
453.325 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
4.67 |
9.85 |
-42.57 |
1 |
5 |
1 |
57 |
454.333 |
3 |
↓
|
|
|
Analogs
-
41587346
-
-
9422948
-
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)
|
4.02 |
8.86 |
-10.61 |
0 |
5 |
0 |
56 |
418.88 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
4.02 |
9.33 |
-43.91 |
1 |
5 |
1 |
57 |
419.888 |
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)
|
3.02 |
7.51 |
-14.83 |
0 |
8 |
0 |
83 |
474.513 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
3.02 |
7.98 |
-48.11 |
1 |
8 |
1 |
85 |
475.521 |
6 |
↓
|
|
|
Analogs
-
41654568
-
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 |
8.93 |
-12.32 |
0 |
5 |
0 |
56 |
436.87 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
4.13 |
9.39 |
-45.02 |
1 |
5 |
1 |
57 |
437.878 |
3 |
↓
|
|
|
|
|
Analogs
-
41655430
-
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)
|
3.32 |
9.13 |
-13.02 |
0 |
8 |
0 |
101 |
429.432 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.32 |
9.6 |
-46.97 |
1 |
8 |
1 |
103 |
430.44 |
4 |
↓
|
|
|
Analogs
-
41655665
-
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)
|
3.56 |
9.08 |
-13.16 |
0 |
7 |
0 |
82 |
442.471 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
3.56 |
9.54 |
-46.33 |
1 |
7 |
1 |
83 |
443.479 |
5 |
↓
|
|
|
|
|
|
|
|
|
|
|
Analogs
-
8993494
-
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)
|
4.18 |
8.42 |
-11.77 |
0 |
6 |
0 |
65 |
493.357 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
4.18 |
8.89 |
-44.02 |
1 |
6 |
1 |
66 |
494.365 |
4 |
↓
|
|
|
Analogs
-
8992186
-
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)
|
4.15 |
8.96 |
-10.47 |
0 |
5 |
0 |
56 |
463.331 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
4.15 |
9.42 |
-43.91 |
1 |
5 |
1 |
57 |
464.339 |
3 |
↓
|
|
|
Analogs
-
9423653
-
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)
|
3.53 |
8.48 |
-10.44 |
0 |
5 |
0 |
56 |
402.425 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
3.53 |
8.95 |
-43.64 |
1 |
5 |
1 |
57 |
403.433 |
3 |
↓
|
|
|
Analogs
-
41658052
-
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)
|
4.04 |
8.94 |
-10.04 |
0 |
5 |
0 |
56 |
418.88 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
4.04 |
9.4 |
-43.15 |
1 |
5 |
1 |
57 |
419.888 |
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)
|
4.17 |
9.05 |
-10 |
0 |
5 |
0 |
56 |
463.331 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
4.17 |
9.52 |
-43.15 |
1 |
5 |
1 |
57 |
464.339 |
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)
|
3.81 |
9.07 |
-10.66 |
0 |
5 |
0 |
56 |
398.462 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
3.81 |
9.53 |
-43.44 |
1 |
5 |
1 |
57 |
399.47 |
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)
|
3.79 |
8.98 |
-10.73 |
0 |
5 |
0 |
56 |
398.462 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
3.79 |
9.44 |
-43.49 |
1 |
5 |
1 |
57 |
399.47 |
3 |
↓
|
|
|
Analogs
-
41586744
-
-
41587386
-
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)
|
4.30 |
9.85 |
-10.66 |
0 |
5 |
0 |
56 |
412.489 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
4.30 |
10.31 |
-43.24 |
1 |
5 |
1 |
57 |
413.497 |
4 |
↓
|
|
|
Analogs
-
41587231
-
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)
|
5.09 |
10.75 |
-10.46 |
0 |
5 |
0 |
56 |
440.543 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
5.09 |
11.21 |
-43.06 |
1 |
5 |
1 |
57 |
441.551 |
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)
|
3.35 |
9.14 |
-13.74 |
0 |
8 |
0 |
101 |
429.432 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.35 |
9.61 |
-46.47 |
1 |
8 |
1 |
103 |
430.44 |
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)
|
4.20 |
9.05 |
-10.37 |
0 |
5 |
0 |
56 |
463.331 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
4.20 |
9.52 |
-43 |
1 |
5 |
1 |
57 |
464.339 |
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)
|
4.67 |
9.4 |
-11.7 |
0 |
5 |
0 |
56 |
453.325 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
4.67 |
9.87 |
-43.65 |
1 |
5 |
1 |
57 |
454.333 |
3 |
↓
|
|
|
Analogs
-
41587595
-
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)
|
3.21 |
7.76 |
-13.29 |
0 |
8 |
0 |
83 |
474.513 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
3.21 |
8.23 |
-47.03 |
1 |
8 |
1 |
85 |
475.521 |
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)
|
3.49 |
8.84 |
-12.16 |
0 |
6 |
0 |
59 |
427.504 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.49 |
9.6 |
-51.63 |
1 |
6 |
0 |
60 |
428.512 |
4 |
↓
|
|