|
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)
|
2.97 |
7.77 |
-36.92 |
1 |
2 |
1 |
8 |
271.837 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.97 |
7.64 |
-40.37 |
1 |
2 |
1 |
8 |
271.837 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.97 |
5.3 |
-2.66 |
0 |
2 |
0 |
6 |
270.829 |
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)
|
3.10 |
6.39 |
-9.42 |
0 |
5 |
0 |
44 |
391.99 |
8 |
↓
|
Lo
Low (pH 4.5-6)
|
3.10 |
8.59 |
-52.83 |
1 |
5 |
1 |
45 |
392.998 |
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)
|
2.36 |
5.72 |
-42.01 |
2 |
2 |
1 |
20 |
251.419 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.36 |
4.38 |
-2.92 |
1 |
2 |
0 |
15 |
250.411 |
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)
|
2.36 |
5.92 |
-40.68 |
2 |
2 |
1 |
20 |
251.419 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.36 |
4.74 |
-2.86 |
1 |
2 |
0 |
15 |
250.411 |
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)
|
2.36 |
5.91 |
-40.61 |
2 |
2 |
1 |
20 |
251.419 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.36 |
4.75 |
-2.88 |
1 |
2 |
0 |
15 |
250.411 |
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)
|
3.64 |
6.7 |
-41.43 |
2 |
2 |
1 |
20 |
320.309 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.64 |
5.36 |
-2.52 |
1 |
2 |
0 |
15 |
319.301 |
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)
|
3.64 |
6.9 |
-40.29 |
2 |
2 |
1 |
20 |
320.309 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.64 |
5.72 |
-2.48 |
1 |
2 |
0 |
15 |
319.301 |
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)
|
3.64 |
6.89 |
-40.31 |
2 |
2 |
1 |
20 |
320.309 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.64 |
5.55 |
-2.36 |
1 |
2 |
0 |
15 |
319.301 |
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)
|
2.81 |
6.41 |
-41.98 |
2 |
2 |
1 |
20 |
265.446 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.81 |
5.06 |
-2.85 |
1 |
2 |
0 |
15 |
264.438 |
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)
|
2.81 |
6.59 |
-40.52 |
2 |
2 |
1 |
20 |
265.446 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.81 |
5.42 |
-2.85 |
1 |
2 |
0 |
15 |
264.438 |
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)
|
2.81 |
6.59 |
-40.67 |
2 |
2 |
1 |
20 |
265.446 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.81 |
5.42 |
-2.86 |
1 |
2 |
0 |
15 |
264.438 |
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)
|
3.23 |
6.73 |
-45.57 |
2 |
2 |
1 |
20 |
319.416 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.23 |
5.39 |
-3.23 |
1 |
2 |
0 |
15 |
318.408 |
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)
|
3.23 |
6.92 |
-43.14 |
2 |
2 |
1 |
20 |
319.416 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.23 |
5.58 |
-3.32 |
1 |
2 |
0 |
15 |
318.408 |
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)
|
3.23 |
6.92 |
-43.13 |
2 |
2 |
1 |
20 |
319.416 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.23 |
5.76 |
-3.5 |
1 |
2 |
0 |
15 |
318.408 |
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)
|
2.47 |
5.77 |
-45.7 |
2 |
2 |
1 |
20 |
269.409 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.47 |
4.43 |
-4.57 |
1 |
2 |
0 |
15 |
268.401 |
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)
|
2.47 |
5.96 |
-43.46 |
2 |
2 |
1 |
20 |
269.409 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.47 |
4.62 |
-4.6 |
1 |
2 |
0 |
15 |
268.401 |
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)
|
2.47 |
5.96 |
-43.45 |
2 |
2 |
1 |
20 |
269.409 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.47 |
4.8 |
-4.81 |
1 |
2 |
0 |
15 |
268.401 |
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)
|
2.52 |
5.79 |
-43.1 |
2 |
2 |
1 |
20 |
269.409 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.52 |
4.45 |
-2.61 |
1 |
2 |
0 |
15 |
268.401 |
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)
|
2.52 |
5.99 |
-41.51 |
2 |
2 |
1 |
20 |
269.409 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.52 |
4.81 |
-2.68 |
1 |
2 |
0 |
15 |
268.401 |
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)
|
2.52 |
5.98 |
-41.4 |
2 |
2 |
1 |
20 |
269.409 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.52 |
4.82 |
-2.72 |
1 |
2 |
0 |
15 |
268.401 |
4 |
↓
|
|
|
Analogs
-
7443070
-
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 |
8.37 |
-36.2 |
1 |
2 |
1 |
8 |
283.436 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.08 |
6.16 |
-4.86 |
0 |
2 |
0 |
6 |
282.428 |
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)
|
2.50 |
5.1 |
-10.38 |
1 |
4 |
0 |
36 |
279.409 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.50 |
7.33 |
-50.48 |
2 |
4 |
1 |
37 |
280.417 |
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)
|
2.87 |
5.95 |
-9.92 |
1 |
4 |
0 |
36 |
293.436 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.87 |
8.17 |
-50.06 |
2 |
4 |
1 |
37 |
294.444 |
5 |
↓
|
|