|
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)
|
3.96 |
9.64 |
-13.88 |
1 |
4 |
0 |
47 |
359.351 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.96 |
10.04 |
-40.5 |
2 |
4 |
1 |
48 |
360.359 |
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)
|
3.96 |
9.66 |
-13.68 |
1 |
4 |
0 |
47 |
359.351 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.96 |
10.06 |
-40.62 |
2 |
4 |
1 |
48 |
360.359 |
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)
|
3.72 |
9.26 |
-12.05 |
1 |
4 |
0 |
47 |
325.799 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
3.72 |
9.66 |
-35.96 |
2 |
4 |
1 |
48 |
326.807 |
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)
|
3.72 |
9.28 |
-11.91 |
1 |
4 |
0 |
47 |
325.799 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
3.72 |
9.67 |
-36.04 |
2 |
4 |
1 |
48 |
326.807 |
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)
|
3.74 |
7.94 |
-16.1 |
1 |
6 |
0 |
65 |
385.851 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
3.74 |
8.33 |
-41.17 |
2 |
6 |
1 |
67 |
386.859 |
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)
|
3.74 |
7.96 |
-16.11 |
1 |
6 |
0 |
65 |
385.851 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
3.74 |
8.36 |
-40.69 |
2 |
6 |
1 |
67 |
386.859 |
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)
|
3.87 |
10.05 |
-15.78 |
1 |
4 |
0 |
47 |
353.853 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
3.87 |
10.45 |
-42.25 |
2 |
4 |
1 |
48 |
354.861 |
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)
|
3.87 |
10.06 |
-15.6 |
1 |
4 |
0 |
47 |
353.853 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
3.87 |
10.45 |
-42.36 |
2 |
4 |
1 |
48 |
354.861 |
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)
|
3.80 |
8.86 |
-12.76 |
1 |
4 |
0 |
47 |
311.429 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
3.80 |
9.26 |
-37.4 |
2 |
4 |
1 |
48 |
312.437 |
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)
|
3.80 |
8.86 |
-12.73 |
1 |
4 |
0 |
47 |
311.429 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
3.80 |
9.26 |
-37.51 |
2 |
4 |
1 |
48 |
312.437 |
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)
|
4.00 |
10.09 |
-14.08 |
1 |
4 |
0 |
47 |
319.408 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
4.00 |
10.49 |
-39.44 |
2 |
4 |
1 |
48 |
320.416 |
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)
|
4.00 |
10.06 |
-14.37 |
1 |
4 |
0 |
47 |
319.408 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
4.00 |
10.46 |
-38.97 |
2 |
4 |
1 |
48 |
320.416 |
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)
|
3.91 |
10.12 |
-14.22 |
1 |
4 |
0 |
47 |
319.408 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
3.91 |
10.52 |
-40.42 |
2 |
4 |
1 |
48 |
320.416 |
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)
|
3.91 |
10.15 |
-14.23 |
1 |
4 |
0 |
47 |
319.408 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
3.91 |
10.54 |
-39.49 |
2 |
4 |
1 |
48 |
320.416 |
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)
|
3.50 |
9.69 |
-14.12 |
1 |
4 |
0 |
47 |
337.448 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.50 |
10.09 |
-39.45 |
2 |
4 |
1 |
48 |
338.456 |
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)
|
3.50 |
9.68 |
-14.12 |
1 |
4 |
0 |
47 |
337.448 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.50 |
10.08 |
-39.5 |
2 |
4 |
1 |
48 |
338.456 |
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)
|
1.91 |
7.68 |
-13.44 |
0 |
6 |
0 |
57 |
341.411 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
1.91 |
8.08 |
-36.36 |
1 |
6 |
1 |
58 |
342.419 |
1 |
↓
|
|
|
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)
|
1.91 |
7.68 |
-15.49 |
0 |
6 |
0 |
57 |
341.411 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
1.91 |
8.08 |
-33.82 |
1 |
6 |
1 |
58 |
342.419 |
1 |
↓
|
|
|
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)
|
3.63 |
9.35 |
-13.94 |
1 |
4 |
0 |
47 |
323.371 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
3.63 |
9.75 |
-40.28 |
2 |
4 |
1 |
48 |
324.379 |
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)
|
3.63 |
9.36 |
-17.21 |
1 |
4 |
0 |
47 |
323.371 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
3.63 |
9.76 |
-42.78 |
2 |
4 |
1 |
48 |
324.379 |
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)
|
2.27 |
7.7 |
-13.43 |
1 |
5 |
0 |
60 |
309.369 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.27 |
8.1 |
-36.39 |
2 |
5 |
1 |
61 |
310.377 |
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)
|
2.27 |
7.69 |
-13.37 |
1 |
5 |
0 |
60 |
309.369 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.27 |
8.09 |
-36.91 |
2 |
5 |
1 |
61 |
310.377 |
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)
|
3.75 |
8.5 |
-15.19 |
1 |
5 |
0 |
56 |
355.825 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.75 |
8.89 |
-41.84 |
2 |
5 |
1 |
57 |
356.833 |
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)
|
3.75 |
8.51 |
-18.19 |
1 |
5 |
0 |
56 |
355.825 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.75 |
8.91 |
-44.15 |
2 |
5 |
1 |
57 |
356.833 |
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)
|
2.05 |
8.28 |
-19.21 |
1 |
6 |
0 |
73 |
338.411 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.05 |
8.68 |
-46.88 |
2 |
6 |
1 |
74 |
339.419 |
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)
|
2.05 |
8.3 |
-19.09 |
1 |
6 |
0 |
73 |
338.411 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.05 |
8.7 |
-47.01 |
2 |
6 |
1 |
74 |
339.419 |
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)
|
2.45 |
7.64 |
-16.66 |
1 |
5 |
0 |
60 |
309.369 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.45 |
8.04 |
-42.3 |
2 |
5 |
1 |
61 |
310.377 |
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)
|
2.45 |
7.65 |
-16.63 |
1 |
5 |
0 |
60 |
309.369 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.45 |
8.05 |
-42.07 |
2 |
5 |
1 |
61 |
310.377 |
4 |
↓
|
|