|
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 |
8.16 |
-40.02 |
2 |
2 |
1 |
25 |
254.353 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.41 |
5.58 |
-4.97 |
1 |
2 |
0 |
23 |
253.345 |
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 |
8.11 |
-40.09 |
2 |
2 |
1 |
25 |
254.353 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.41 |
5.54 |
-4.76 |
1 |
2 |
0 |
23 |
253.345 |
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)
|
2.06 |
7.71 |
-40.28 |
2 |
2 |
1 |
20 |
267.396 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.06 |
9.16 |
-40.34 |
2 |
2 |
1 |
16 |
267.396 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
2.06 |
10.25 |
-117.12 |
3 |
2 |
2 |
21 |
268.404 |
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)
|
2.06 |
7.79 |
-42.01 |
2 |
2 |
1 |
20 |
267.396 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.06 |
9.24 |
-36.8 |
2 |
2 |
1 |
16 |
267.396 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
2.06 |
10.37 |
-121.65 |
3 |
2 |
2 |
21 |
268.404 |
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)
|
2.44 |
8.54 |
-38.46 |
2 |
2 |
1 |
20 |
281.423 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
2.44 |
10.09 |
-40.57 |
2 |
2 |
1 |
16 |
281.423 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
2.44 |
11.1 |
-116.26 |
3 |
2 |
2 |
21 |
282.431 |
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)
|
2.44 |
8.63 |
-40.33 |
2 |
2 |
1 |
20 |
281.423 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
2.44 |
10.18 |
-37.01 |
2 |
2 |
1 |
16 |
281.423 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
2.44 |
11.2 |
-120.96 |
3 |
2 |
2 |
21 |
282.431 |
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)
|
1.52 |
8.92 |
-43.47 |
3 |
2 |
1 |
30 |
332.265 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.52 |
6.35 |
-4.58 |
2 |
2 |
0 |
29 |
331.257 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.52 |
6.69 |
-53.72 |
3 |
2 |
1 |
31 |
332.265 |
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)
|
1.52 |
8.95 |
-39.71 |
3 |
2 |
1 |
30 |
332.265 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.52 |
6.39 |
-3.99 |
2 |
2 |
0 |
29 |
331.257 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.52 |
6.69 |
-52.76 |
3 |
2 |
1 |
31 |
332.265 |
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 |
9.79 |
-42.88 |
2 |
2 |
1 |
16 |
346.292 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.87 |
8.33 |
-44.7 |
2 |
2 |
1 |
20 |
346.292 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
2.87 |
10.88 |
-124.22 |
3 |
2 |
2 |
21 |
347.3 |
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)
|
2.87 |
9.86 |
-39.76 |
2 |
2 |
1 |
16 |
346.292 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.87 |
8.42 |
-46.67 |
2 |
2 |
1 |
20 |
346.292 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
2.87 |
10.99 |
-128.95 |
3 |
2 |
2 |
21 |
347.3 |
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)
|
1.50 |
8.94 |
-38.91 |
3 |
2 |
1 |
30 |
332.265 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.50 |
6.34 |
-4.75 |
2 |
2 |
0 |
29 |
331.257 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.50 |
6.68 |
-53.09 |
3 |
2 |
1 |
31 |
332.265 |
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)
|
1.50 |
8.91 |
-42.51 |
3 |
2 |
1 |
30 |
332.265 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.50 |
6.38 |
-3.97 |
2 |
2 |
0 |
29 |
331.257 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.50 |
6.68 |
-52.03 |
3 |
2 |
1 |
31 |
332.265 |
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)
|
2.85 |
9.86 |
-42.56 |
2 |
2 |
1 |
16 |
346.292 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.85 |
8.39 |
-46.82 |
2 |
2 |
1 |
20 |
346.292 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.85 |
7.29 |
-4.33 |
1 |
2 |
0 |
15 |
345.284 |
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)
|
2.85 |
9.85 |
-38.48 |
2 |
2 |
1 |
16 |
346.292 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.85 |
7.28 |
-3.92 |
1 |
2 |
0 |
15 |
345.284 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.85 |
8.41 |
-45.86 |
2 |
2 |
1 |
20 |
346.292 |
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)
|
1.16 |
6.75 |
-47.89 |
3 |
2 |
1 |
31 |
267.396 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.16 |
8.98 |
-40.46 |
3 |
2 |
1 |
30 |
267.396 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
1.16 |
9.32 |
-128.02 |
4 |
2 |
2 |
32 |
268.404 |
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)
|
1.16 |
6.76 |
-48.71 |
3 |
2 |
1 |
31 |
267.396 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.16 |
9.02 |
-36.75 |
3 |
2 |
1 |
30 |
267.396 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
1.16 |
9.32 |
-128.56 |
4 |
2 |
2 |
32 |
268.404 |
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)
|
2.51 |
8.47 |
-42.06 |
2 |
2 |
1 |
20 |
281.423 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
2.51 |
11.04 |
-121.82 |
3 |
2 |
2 |
21 |
282.431 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
2.51 |
9.91 |
-40.63 |
2 |
2 |
1 |
16 |
281.423 |
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)
|
2.51 |
8.38 |
-40.3 |
2 |
2 |
1 |
20 |
281.423 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
2.51 |
10.95 |
-117.39 |
3 |
2 |
2 |
21 |
282.431 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
2.51 |
9.84 |
-36.9 |
2 |
2 |
1 |
16 |
281.423 |
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)
|
1.19 |
6.83 |
-48.9 |
3 |
2 |
1 |
31 |
267.396 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.19 |
8.85 |
-35.93 |
3 |
2 |
1 |
30 |
267.396 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
1.19 |
9.13 |
-128.34 |
4 |
2 |
2 |
32 |
268.404 |
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)
|
1.19 |
6.95 |
-44.01 |
3 |
2 |
1 |
31 |
267.396 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.19 |
8.9 |
-36.36 |
3 |
2 |
1 |
30 |
267.396 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
1.19 |
9.16 |
-130.21 |
4 |
2 |
2 |
32 |
268.404 |
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)
|
1.19 |
6.9 |
-44.98 |
3 |
2 |
1 |
31 |
267.396 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.19 |
8.77 |
-40.45 |
3 |
2 |
1 |
30 |
267.396 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
1.19 |
9.11 |
-129.76 |
4 |
2 |
2 |
32 |
268.404 |
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)
|
1.19 |
8.72 |
-39.24 |
3 |
2 |
1 |
31 |
267.396 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.19 |
8.43 |
-40.31 |
3 |
2 |
1 |
30 |
267.396 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
1.19 |
8.75 |
-128.22 |
4 |
2 |
2 |
32 |
268.404 |
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)
|
3.44 |
8.66 |
-42.59 |
2 |
2 |
1 |
20 |
281.423 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
3.44 |
10.83 |
-121.26 |
3 |
2 |
2 |
21 |
282.431 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
3.44 |
9.84 |
-36.03 |
2 |
2 |
1 |
16 |
281.423 |
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)
|
3.44 |
8.5 |
-40.05 |
2 |
2 |
1 |
20 |
281.423 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
3.44 |
10.75 |
-107.19 |
3 |
2 |
2 |
21 |
282.431 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
3.44 |
9.87 |
-35.86 |
2 |
2 |
1 |
16 |
281.423 |
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)
|
3.44 |
8.66 |
-41.53 |
2 |
2 |
1 |
20 |
281.423 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
3.44 |
10.95 |
-119.03 |
3 |
2 |
2 |
21 |
282.431 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
3.44 |
10.23 |
-40.18 |
2 |
2 |
1 |
16 |
281.423 |
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)
|
3.44 |
10.56 |
-33.65 |
2 |
2 |
1 |
20 |
281.423 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
3.44 |
10.48 |
-121.37 |
3 |
2 |
2 |
21 |
282.431 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
3.44 |
9.36 |
-40.27 |
2 |
2 |
1 |
16 |
281.423 |
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)
|
1.60 |
7.27 |
-45.15 |
3 |
2 |
1 |
31 |
281.423 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
1.60 |
8.98 |
-35.17 |
3 |
2 |
1 |
30 |
281.423 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
1.60 |
9.27 |
-119.29 |
4 |
2 |
2 |
32 |
282.431 |
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)
|
1.60 |
7.34 |
-47.22 |
3 |
2 |
1 |
31 |
281.423 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
1.60 |
8.88 |
-39.37 |
3 |
2 |
1 |
30 |
281.423 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
1.60 |
9.21 |
-125.28 |
4 |
2 |
2 |
32 |
282.431 |
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)
|
3.30 |
8.98 |
-38.07 |
2 |
2 |
1 |
25 |
282.407 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.30 |
7 |
-3.98 |
1 |
2 |
0 |
23 |
281.399 |
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)
|
3.30 |
8.89 |
-38.14 |
2 |
2 |
1 |
25 |
282.407 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.30 |
6.99 |
-4.13 |
1 |
2 |
0 |
23 |
281.399 |
4 |
↓
|
|