|
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)
|
0.72 |
4.5 |
-47.78 |
3 |
4 |
1 |
57 |
235.336 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
0.72 |
4.95 |
-89.7 |
4 |
4 |
2 |
58 |
236.344 |
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)
|
0.72 |
4.53 |
-47.78 |
3 |
4 |
1 |
57 |
235.336 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
0.72 |
4.98 |
-89.7 |
4 |
4 |
2 |
58 |
236.344 |
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)
|
1.52 |
8 |
-45.54 |
1 |
5 |
0 |
70 |
263.322 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.52 |
7.29 |
-50.15 |
0 |
5 |
-1 |
69 |
262.314 |
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)
|
1.52 |
7.98 |
-38.71 |
1 |
5 |
0 |
70 |
263.322 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.52 |
7.34 |
-48.11 |
0 |
5 |
-1 |
69 |
262.314 |
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)
|
1.85 |
8.51 |
-34.41 |
1 |
5 |
0 |
70 |
277.349 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.85 |
7.77 |
-49.4 |
0 |
5 |
-1 |
69 |
276.341 |
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)
|
1.85 |
8.46 |
-44.28 |
1 |
5 |
0 |
70 |
277.349 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.85 |
7.87 |
-49.3 |
0 |
5 |
-1 |
69 |
276.341 |
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)
|
2.41 |
9.28 |
-34.33 |
1 |
5 |
0 |
70 |
291.376 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.41 |
8.54 |
-49.71 |
0 |
5 |
-1 |
69 |
290.368 |
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)
|
2.41 |
9.23 |
-37.58 |
1 |
5 |
0 |
70 |
291.376 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.41 |
8.63 |
-49.62 |
0 |
5 |
-1 |
69 |
290.368 |
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)
|
-0.60 |
6.14 |
-57.82 |
0 |
6 |
-1 |
78 |
278.313 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.60 |
6.5 |
-49.59 |
1 |
6 |
0 |
80 |
279.321 |
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)
|
-0.60 |
6.14 |
-59.06 |
0 |
6 |
-1 |
78 |
278.313 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.60 |
6.5 |
-48.55 |
1 |
6 |
0 |
80 |
279.321 |
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)
|
-0.60 |
6.05 |
-53.97 |
0 |
6 |
-1 |
78 |
278.313 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.60 |
6.58 |
-47.59 |
1 |
6 |
0 |
80 |
279.321 |
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)
|
-0.60 |
6.05 |
-56.93 |
0 |
6 |
-1 |
78 |
278.313 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.60 |
6.59 |
-50.7 |
1 |
6 |
0 |
80 |
279.321 |
3 |
↓
|
|
|
Analogs
-
42434730
-
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)
|
1.28 |
4.02 |
-9.2 |
1 |
4 |
0 |
49 |
235.312 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.28 |
4.48 |
-28.13 |
2 |
4 |
1 |
50 |
236.32 |
2 |
↓
|
|
|
Analogs
-
42434729
-
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)
|
1.28 |
4.02 |
-9.23 |
1 |
4 |
0 |
49 |
235.312 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.28 |
4.47 |
-28.1 |
2 |
4 |
1 |
50 |
236.32 |
2 |
↓
|
|