|
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)
|
4.77 |
10.26 |
-38.95 |
1 |
3 |
1 |
17 |
339.931 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
4.77 |
7.93 |
-3.13 |
0 |
3 |
0 |
16 |
338.923 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
4.77 |
10.4 |
-35.78 |
1 |
3 |
1 |
17 |
339.931 |
7 |
↓
|
|
|
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)
|
3.15 |
5.91 |
-39.54 |
2 |
3 |
1 |
29 |
304.241 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
3.15 |
6.83 |
-36.21 |
2 |
3 |
1 |
26 |
304.241 |
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)
|
3.66 |
9.77 |
-37.75 |
1 |
3 |
1 |
17 |
303.47 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
3.66 |
7.44 |
-4.01 |
0 |
3 |
0 |
16 |
302.462 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
3.66 |
9.91 |
-35.83 |
1 |
3 |
1 |
17 |
303.47 |
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)
|
2.89 |
7.26 |
-39.61 |
1 |
4 |
1 |
26 |
293.431 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
2.89 |
4.93 |
-4.9 |
0 |
4 |
0 |
25 |
292.423 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
2.89 |
7.4 |
-37.34 |
1 |
4 |
1 |
26 |
293.431 |
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)
|
3.79 |
9.75 |
-37.4 |
1 |
3 |
1 |
17 |
305.486 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
3.79 |
7.42 |
-3.89 |
0 |
3 |
0 |
16 |
304.478 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
3.79 |
9.89 |
-35.61 |
1 |
3 |
1 |
17 |
305.486 |
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)
|
3.79 |
9.74 |
-37.42 |
1 |
3 |
1 |
17 |
305.486 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
3.79 |
7.41 |
-3.88 |
0 |
3 |
0 |
16 |
304.478 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
3.79 |
9.88 |
-35.63 |
1 |
3 |
1 |
17 |
305.486 |
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)
|
4.31 |
9.63 |
-37.52 |
1 |
3 |
1 |
17 |
305.486 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
4.31 |
7.3 |
-3.66 |
0 |
3 |
0 |
16 |
304.478 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
4.31 |
9.77 |
-35.65 |
1 |
3 |
1 |
17 |
305.486 |
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)
|
4.31 |
9.64 |
-37.48 |
1 |
3 |
1 |
17 |
305.486 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
4.31 |
7.31 |
-3.65 |
0 |
3 |
0 |
16 |
304.478 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
4.31 |
9.78 |
-35.66 |
1 |
3 |
1 |
17 |
305.486 |
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)
|
4.49 |
9.9 |
-37.4 |
1 |
3 |
1 |
17 |
319.513 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
4.49 |
7.57 |
-3.59 |
0 |
3 |
0 |
16 |
318.505 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
4.49 |
10.04 |
-35.56 |
1 |
3 |
1 |
17 |
319.513 |
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)
|
3.64 |
8.37 |
-38.92 |
1 |
3 |
1 |
17 |
342.301 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.64 |
6.04 |
-3.56 |
0 |
3 |
0 |
16 |
341.293 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
3.64 |
8.51 |
-36.08 |
1 |
3 |
1 |
17 |
342.301 |
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)
|
2.69 |
6.14 |
-41.75 |
2 |
3 |
1 |
29 |
263.405 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
2.69 |
7.11 |
-36.83 |
2 |
3 |
1 |
26 |
263.405 |
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)
|
3.74 |
8.01 |
-40.86 |
1 |
3 |
1 |
17 |
318.268 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.74 |
5.68 |
-4.2 |
0 |
3 |
0 |
16 |
317.26 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
3.74 |
8.15 |
-37.36 |
1 |
3 |
1 |
17 |
318.268 |
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)
|
2.87 |
7.28 |
-40.1 |
1 |
4 |
1 |
26 |
293.431 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
2.87 |
4.95 |
-5.92 |
0 |
4 |
0 |
25 |
292.423 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
2.87 |
7.42 |
-38.03 |
1 |
4 |
1 |
26 |
293.431 |
8 |
↓
|
|
|
Analogs
-
34854518
-
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)
|
3.06 |
6.93 |
-39.65 |
2 |
3 |
1 |
29 |
277.432 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
3.06 |
7.85 |
-35.47 |
2 |
3 |
1 |
26 |
277.432 |
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)
|
1.80 |
4.25 |
-39.42 |
2 |
4 |
1 |
37 |
279.404 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
1.80 |
1.99 |
-6.22 |
1 |
4 |
0 |
36 |
278.396 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
1.80 |
4.37 |
-37.51 |
2 |
4 |
1 |
37 |
279.404 |
7 |
↓
|
|
|
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)
|
2.26 |
5.59 |
-39.77 |
2 |
3 |
1 |
29 |
249.378 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
2.26 |
7.84 |
-116.04 |
3 |
3 |
2 |
30 |
250.386 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
2.26 |
6.5 |
-35.99 |
2 |
3 |
1 |
26 |
249.378 |
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)
|
2.31 |
5.51 |
-39.79 |
2 |
3 |
1 |
29 |
249.378 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
2.31 |
7.77 |
-116 |
3 |
3 |
2 |
30 |
250.386 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
2.31 |
6.43 |
-36.07 |
2 |
3 |
1 |
26 |
249.378 |
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)
|
2.64 |
6.05 |
-40.09 |
2 |
3 |
1 |
29 |
263.405 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.64 |
4.73 |
-4.09 |
1 |
3 |
0 |
24 |
262.397 |
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)
|
2.64 |
6.05 |
-40.11 |
2 |
3 |
1 |
29 |
263.405 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.64 |
4.71 |
-3.68 |
1 |
3 |
0 |
24 |
262.397 |
6 |
↓
|
|
|
Analogs
-
20272297
-
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)
|
3.54 |
7.15 |
-39.53 |
2 |
3 |
1 |
29 |
291.459 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
3.54 |
9.41 |
-115.7 |
3 |
3 |
2 |
30 |
292.467 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
3.54 |
8.07 |
-35.73 |
2 |
3 |
1 |
26 |
291.459 |
7 |
↓
|
|
|
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)
|
3.15 |
5.9 |
-40.88 |
2 |
3 |
1 |
29 |
304.241 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
3.15 |
8.16 |
-118.92 |
3 |
3 |
2 |
30 |
305.249 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
3.15 |
6.82 |
-38.13 |
2 |
3 |
1 |
26 |
304.241 |
6 |
↓
|
|