|
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)
|
6.43 |
13.47 |
-12.01 |
0 |
3 |
0 |
27 |
370.496 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
6.43 |
13.92 |
-27.43 |
1 |
3 |
1 |
28 |
371.504 |
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)
|
6.05 |
12.8 |
-12.51 |
0 |
3 |
0 |
27 |
356.469 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
6.05 |
13.51 |
-26.88 |
1 |
3 |
1 |
28 |
357.477 |
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)
|
5.63 |
12.49 |
-10.96 |
0 |
3 |
0 |
27 |
393.284 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
5.63 |
13.21 |
-32.69 |
1 |
3 |
1 |
28 |
394.292 |
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)
|
5.66 |
12.5 |
-11.05 |
0 |
3 |
0 |
27 |
393.284 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
5.66 |
13.22 |
-33.34 |
1 |
3 |
1 |
28 |
394.292 |
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)
|
4.91 |
11.18 |
-12.13 |
0 |
4 |
0 |
36 |
344.414 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
4.91 |
11.89 |
-32.1 |
1 |
4 |
1 |
38 |
345.422 |
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)
|
6.35 |
13.23 |
-9.99 |
0 |
3 |
0 |
27 |
376.887 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
6.35 |
13.93 |
-31.74 |
1 |
3 |
1 |
28 |
377.895 |
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)
|
7.11 |
13.98 |
-11.02 |
0 |
3 |
0 |
27 |
404.941 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
7.11 |
14.44 |
-30.04 |
1 |
3 |
1 |
28 |
405.949 |
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)
|
6.73 |
13.31 |
-11.6 |
0 |
3 |
0 |
27 |
390.914 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
6.73 |
14.02 |
-29.24 |
1 |
3 |
1 |
28 |
391.922 |
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)
|
6.27 |
12.5 |
-9.53 |
0 |
3 |
0 |
27 |
401.268 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
6.27 |
13.08 |
-25.89 |
1 |
3 |
1 |
28 |
402.276 |
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)
|
6.31 |
13.01 |
-10.27 |
0 |
3 |
0 |
27 |
427.729 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
6.31 |
13.73 |
-33.75 |
1 |
3 |
1 |
28 |
428.737 |
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)
|
6.34 |
13.02 |
-10.7 |
0 |
3 |
0 |
27 |
427.729 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
6.34 |
13.73 |
-36.65 |
1 |
3 |
1 |
28 |
428.737 |
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)
|
5.58 |
11.7 |
-11.68 |
0 |
4 |
0 |
36 |
378.859 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
5.58 |
12.4 |
-35.24 |
1 |
4 |
1 |
38 |
379.867 |
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)
|
5.54 |
11.95 |
-11.16 |
0 |
4 |
0 |
36 |
378.859 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
5.54 |
12.65 |
-31.72 |
1 |
4 |
1 |
38 |
379.867 |
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)
|
6.96 |
13.78 |
-10.98 |
0 |
3 |
0 |
27 |
411.332 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
6.96 |
14.48 |
-33.11 |
1 |
3 |
1 |
28 |
412.34 |
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)
|
7.71 |
14.53 |
-12.53 |
0 |
3 |
0 |
27 |
439.386 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
7.71 |
14.99 |
-30.98 |
1 |
3 |
1 |
28 |
440.394 |
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)
|
7.33 |
13.86 |
-12.87 |
0 |
3 |
0 |
27 |
425.359 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
7.33 |
14.57 |
-29.99 |
1 |
3 |
1 |
28 |
426.367 |
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)
|
6.92 |
13.56 |
-10.92 |
0 |
3 |
0 |
27 |
462.174 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
6.92 |
14.28 |
-34.94 |
1 |
3 |
1 |
28 |
463.182 |
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)
|
6.94 |
13.57 |
-11.73 |
0 |
3 |
0 |
27 |
462.174 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
6.94 |
14.28 |
-38.27 |
1 |
3 |
1 |
28 |
463.182 |
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)
|
6.19 |
12.25 |
-12.53 |
0 |
4 |
0 |
36 |
413.304 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
6.19 |
12.95 |
-36.69 |
1 |
4 |
1 |
38 |
414.312 |
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)
|
7.99 |
15.54 |
-10.75 |
0 |
3 |
0 |
27 |
439.386 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
7.99 |
16.25 |
-33.81 |
1 |
3 |
1 |
28 |
440.394 |
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)
|
7.99 |
15.54 |
-10.73 |
0 |
3 |
0 |
27 |
439.386 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
7.99 |
16.25 |
-33.8 |
1 |
3 |
1 |
28 |
440.394 |
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)
|
6.14 |
12.5 |
-12.3 |
0 |
4 |
0 |
36 |
413.304 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
6.14 |
13.2 |
-33.24 |
1 |
4 |
1 |
38 |
414.312 |
6 |
↓
|
|
|
Analogs
-
39908562
-
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)
|
5.48 |
12.44 |
-12.07 |
0 |
3 |
0 |
27 |
348.833 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
5.48 |
13.14 |
-31.14 |
1 |
3 |
1 |
28 |
349.841 |
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)
|
5.84 |
12.78 |
-11.71 |
0 |
3 |
0 |
27 |
362.86 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
5.84 |
13.39 |
-27.6 |
1 |
3 |
1 |
28 |
363.868 |
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)
|
5.84 |
12.67 |
-10.92 |
0 |
3 |
0 |
27 |
362.86 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
5.84 |
13.33 |
-27.54 |
1 |
3 |
1 |
28 |
363.868 |
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)
|
5.88 |
13.41 |
-10.83 |
0 |
3 |
0 |
27 |
362.86 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
5.88 |
14 |
-29.76 |
1 |
3 |
1 |
28 |
363.868 |
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)
|
6.30 |
13.27 |
-12.07 |
0 |
3 |
0 |
27 |
376.887 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
6.30 |
13.97 |
-30.42 |
1 |
3 |
1 |
28 |
377.895 |
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)
|
5.90 |
13.1 |
-12.06 |
0 |
3 |
0 |
27 |
362.86 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
5.90 |
13.81 |
-31.08 |
1 |
3 |
1 |
28 |
363.868 |
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)
|
7.06 |
14.02 |
-13.78 |
0 |
3 |
0 |
27 |
404.941 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
7.06 |
14.48 |
-28.77 |
1 |
3 |
1 |
28 |
405.949 |
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)
|
6.68 |
13.35 |
-14.22 |
0 |
3 |
0 |
27 |
390.914 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
6.68 |
14.06 |
-27.99 |
1 |
3 |
1 |
28 |
391.922 |
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)
|
6.74 |
12.58 |
-10.2 |
0 |
3 |
0 |
27 |
417.723 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
6.74 |
13.17 |
-22.85 |
1 |
3 |
1 |
28 |
418.731 |
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)
|
6.22 |
12.54 |
-10.96 |
0 |
3 |
0 |
27 |
401.268 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
6.22 |
13.12 |
-24.38 |
1 |
3 |
1 |
28 |
402.276 |
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)
|
5.59 |
12.32 |
-13.37 |
0 |
3 |
0 |
27 |
366.823 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
5.59 |
13.02 |
-32.27 |
1 |
3 |
1 |
28 |
367.831 |
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)
|
6.11 |
12.53 |
-12.47 |
0 |
3 |
0 |
27 |
383.278 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
6.11 |
13.24 |
-31.1 |
1 |
3 |
1 |
28 |
384.286 |
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)
|
6.76 |
13.21 |
-11.4 |
0 |
3 |
0 |
27 |
417.723 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
6.76 |
13.73 |
-34.4 |
1 |
3 |
1 |
28 |
418.731 |
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)
|
6.16 |
12.96 |
-12.46 |
0 |
3 |
0 |
27 |
383.278 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
6.16 |
13.67 |
-35.11 |
1 |
3 |
1 |
28 |
384.286 |
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)
|
6.26 |
13.05 |
-11.92 |
0 |
3 |
0 |
27 |
427.729 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
6.26 |
13.77 |
-32.26 |
1 |
3 |
1 |
28 |
428.737 |
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)
|
6.29 |
13.06 |
-12.41 |
0 |
3 |
0 |
27 |
427.729 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
6.29 |
13.77 |
-35.16 |
1 |
3 |
1 |
28 |
428.737 |
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)
|
5.64 |
12.51 |
-13.02 |
0 |
3 |
0 |
27 |
366.823 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
5.64 |
13.21 |
-36.09 |
1 |
3 |
1 |
28 |
367.831 |
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)
|
5.54 |
11.74 |
-13.41 |
0 |
4 |
0 |
36 |
378.859 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
5.54 |
12.44 |
-33.82 |
1 |
4 |
1 |
38 |
379.867 |
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)
|
7.33 |
15.03 |
-11.64 |
0 |
3 |
0 |
27 |
404.941 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
7.33 |
15.74 |
-30.93 |
1 |
3 |
1 |
28 |
405.949 |
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)
|
7.33 |
15.03 |
-11.6 |
0 |
3 |
0 |
27 |
404.941 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
7.33 |
15.74 |
-30.96 |
1 |
3 |
1 |
28 |
405.949 |
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)
|
7.19 |
14.76 |
-11.71 |
0 |
3 |
0 |
27 |
404.941 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
7.19 |
15.47 |
-30.98 |
1 |
3 |
1 |
28 |
405.949 |
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)
|
6.99 |
14.37 |
-11.69 |
0 |
3 |
0 |
27 |
390.914 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
6.99 |
15.07 |
-30.96 |
1 |
3 |
1 |
28 |
391.922 |
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)
|
5.49 |
11.99 |
-13.2 |
0 |
4 |
0 |
36 |
378.859 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
5.49 |
12.69 |
-30.32 |
1 |
4 |
1 |
38 |
379.867 |
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)
|
5.93 |
13.11 |
-12.13 |
0 |
3 |
0 |
27 |
362.86 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
5.93 |
13.82 |
-31.1 |
1 |
3 |
1 |
28 |
363.868 |
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)
|
5.29 |
12.61 |
-13.67 |
0 |
4 |
0 |
36 |
372.468 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
5.29 |
13.3 |
-29.42 |
1 |
4 |
1 |
38 |
373.476 |
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)
|
4.89 |
12.44 |
-13.69 |
0 |
4 |
0 |
36 |
358.441 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
4.89 |
13.14 |
-30.09 |
1 |
4 |
1 |
38 |
359.449 |
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)
|
6.04 |
13.36 |
-15.34 |
0 |
4 |
0 |
36 |
400.522 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
6.04 |
13.8 |
-28.06 |
1 |
4 |
1 |
38 |
401.53 |
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)
|
5.66 |
12.69 |
-15.98 |
0 |
4 |
0 |
36 |
386.495 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
5.66 |
13.38 |
-27.45 |
1 |
4 |
1 |
38 |
387.503 |
6 |
↓
|
|