|
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)
|
1.98 |
6.81 |
-12.14 |
2 |
6 |
0 |
70 |
297.362 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
1.98 |
7.21 |
-36.23 |
3 |
6 |
1 |
71 |
298.37 |
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)
|
2.24 |
6.52 |
-16.8 |
1 |
7 |
0 |
78 |
347.444 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
2.24 |
6.92 |
-32.71 |
2 |
7 |
1 |
80 |
348.452 |
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)
|
3.31 |
10.06 |
-37.13 |
2 |
6 |
1 |
55 |
354.478 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.31 |
7.89 |
-6.39 |
1 |
6 |
0 |
54 |
353.47 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
3.31 |
10.46 |
-90.82 |
3 |
6 |
2 |
56 |
355.486 |
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)
|
2.79 |
10.73 |
-10.8 |
0 |
6 |
0 |
53 |
323.4 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.79 |
11.05 |
-32.05 |
1 |
6 |
1 |
54 |
324.408 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.79 |
11.06 |
-32.12 |
1 |
6 |
1 |
54 |
324.408 |
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)
|
3.83 |
12.18 |
-12.82 |
1 |
6 |
0 |
61 |
377.492 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
3.83 |
12.57 |
-32.74 |
2 |
6 |
1 |
63 |
378.5 |
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)
|
3.83 |
12.17 |
-12.86 |
1 |
6 |
0 |
61 |
377.492 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
3.83 |
12.56 |
-32.86 |
2 |
6 |
1 |
63 |
378.5 |
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)
|
1.91 |
8.95 |
-15.21 |
1 |
7 |
0 |
78 |
337.383 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
1.91 |
9.34 |
-30.87 |
2 |
7 |
1 |
80 |
338.391 |
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)
|
2.86 |
10.01 |
-14.23 |
1 |
6 |
0 |
61 |
337.427 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.86 |
10.4 |
-29.28 |
2 |
6 |
1 |
63 |
338.435 |
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)
|
3.01 |
9.11 |
-37.08 |
3 |
6 |
1 |
66 |
354.478 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
3.01 |
9.5 |
-81.65 |
4 |
6 |
2 |
67 |
355.486 |
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)
|
3.01 |
9.12 |
-36.9 |
3 |
6 |
1 |
66 |
354.478 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
3.01 |
9.51 |
-81.83 |
4 |
6 |
2 |
67 |
355.486 |
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)
|
2.62 |
8.28 |
-38.32 |
3 |
6 |
1 |
66 |
340.451 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.62 |
8.68 |
-94.02 |
4 |
6 |
2 |
67 |
341.459 |
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)
|
2.62 |
8.28 |
-38.34 |
3 |
6 |
1 |
66 |
340.451 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.62 |
8.68 |
-94.01 |
4 |
6 |
2 |
67 |
341.459 |
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)
|
2.71 |
10.89 |
-11.84 |
0 |
6 |
0 |
53 |
337.427 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.71 |
11.27 |
-34.25 |
1 |
6 |
1 |
54 |
338.435 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.71 |
11.33 |
-33.32 |
1 |
6 |
1 |
54 |
338.435 |
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)
|
2.71 |
10.75 |
-13.16 |
0 |
6 |
0 |
53 |
337.427 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.71 |
11.15 |
-33.43 |
1 |
6 |
1 |
54 |
338.435 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.71 |
11.19 |
-32.79 |
1 |
6 |
1 |
54 |
338.435 |
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)
|
3.60 |
12.04 |
-9.52 |
0 |
6 |
0 |
48 |
386.503 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
3.60 |
14.25 |
-47.73 |
1 |
6 |
1 |
50 |
387.511 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
3.60 |
14.6 |
-101.19 |
2 |
6 |
2 |
51 |
388.519 |
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)
|
2.71 |
6.95 |
-7.82 |
1 |
6 |
0 |
54 |
325.416 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.71 |
7.35 |
-28.79 |
2 |
6 |
1 |
55 |
326.424 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.71 |
9.21 |
-39.53 |
2 |
6 |
1 |
55 |
326.424 |
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)
|
3.09 |
9.02 |
-9.53 |
1 |
7 |
0 |
68 |
350.426 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
3.09 |
9.36 |
-34.78 |
2 |
7 |
1 |
69 |
351.434 |
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)
|
3.09 |
9 |
-9.61 |
1 |
7 |
0 |
68 |
350.426 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
3.09 |
9.38 |
-34.75 |
2 |
7 |
1 |
69 |
351.434 |
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)
|
2.71 |
9.11 |
-15.18 |
2 |
7 |
0 |
87 |
348.41 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.71 |
9.5 |
-39.56 |
3 |
7 |
1 |
88 |
349.418 |
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 |
10.27 |
-38.31 |
3 |
6 |
1 |
71 |
307.381 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.87 |
9.8 |
-12.95 |
2 |
6 |
0 |
70 |
306.373 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
2.87 |
10.66 |
-81.77 |
4 |
6 |
2 |
72 |
308.389 |
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)
|
2.29 |
11.13 |
-10.48 |
2 |
7 |
0 |
84 |
333.399 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.29 |
11.46 |
-31.28 |
3 |
7 |
1 |
85 |
334.407 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.29 |
11.45 |
-31.77 |
3 |
7 |
1 |
85 |
334.407 |
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)
|
2.29 |
9.52 |
-12.76 |
1 |
6 |
0 |
61 |
325.416 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
2.29 |
9.91 |
-35.59 |
2 |
6 |
1 |
63 |
326.424 |
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)
|
3.27 |
10.93 |
-36.46 |
2 |
5 |
1 |
45 |
310.425 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.27 |
8.49 |
-6.84 |
1 |
5 |
0 |
44 |
309.417 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
3.27 |
11.34 |
-89.76 |
3 |
5 |
2 |
47 |
311.433 |
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)
|
2.41 |
11.12 |
-12.26 |
1 |
8 |
0 |
81 |
365.441 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.41 |
11.49 |
-35.32 |
2 |
8 |
1 |
82 |
366.449 |
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)
|
2.41 |
11.19 |
-12.39 |
1 |
8 |
0 |
81 |
365.441 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.41 |
11.56 |
-35.2 |
2 |
8 |
1 |
82 |
366.449 |
7 |
↓
|
|