|
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)
|
2.55 |
7.02 |
-15.87 |
2 |
7 |
0 |
85 |
376.416 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.55 |
7.47 |
-35.87 |
3 |
7 |
1 |
86 |
377.424 |
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)
|
3.21 |
7.5 |
-10.59 |
1 |
4 |
0 |
47 |
282.343 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
3.21 |
7.95 |
-29.87 |
2 |
4 |
1 |
48 |
283.351 |
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)
|
3.21 |
7.51 |
-10.56 |
1 |
4 |
0 |
47 |
282.343 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
3.21 |
7.95 |
-29.84 |
2 |
4 |
1 |
48 |
283.351 |
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)
|
2.76 |
6.49 |
-11.2 |
1 |
4 |
0 |
47 |
268.316 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.76 |
7.03 |
-30.01 |
2 |
4 |
1 |
48 |
269.324 |
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)
|
2.76 |
6.45 |
-11.17 |
1 |
4 |
0 |
47 |
268.316 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.76 |
6.99 |
-30.03 |
2 |
4 |
1 |
48 |
269.324 |
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)
|
2.71 |
6.6 |
-10.9 |
1 |
4 |
0 |
47 |
268.316 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.71 |
7.14 |
-29.97 |
2 |
4 |
1 |
48 |
269.324 |
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)
|
2.71 |
6.59 |
-10.91 |
1 |
4 |
0 |
47 |
268.316 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.71 |
7.13 |
-29.91 |
2 |
4 |
1 |
48 |
269.324 |
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)
|
2.73 |
6.49 |
-11.21 |
1 |
4 |
0 |
47 |
268.316 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.73 |
7.03 |
-29.92 |
2 |
4 |
1 |
48 |
269.324 |
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)
|
2.73 |
6.45 |
-11.25 |
1 |
4 |
0 |
47 |
268.316 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.73 |
6.98 |
-29.89 |
2 |
4 |
1 |
48 |
269.324 |
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)
|
3.26 |
7.42 |
-10.67 |
1 |
4 |
0 |
47 |
282.343 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
3.26 |
7.86 |
-29.88 |
2 |
4 |
1 |
48 |
283.351 |
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)
|
3.26 |
7.38 |
-10.78 |
1 |
4 |
0 |
47 |
282.343 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
3.26 |
7.83 |
-29.86 |
2 |
4 |
1 |
48 |
283.351 |
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)
|
3.13 |
7.25 |
-10.97 |
1 |
4 |
0 |
47 |
282.343 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
3.13 |
7.7 |
-31.49 |
2 |
4 |
1 |
48 |
283.351 |
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)
|
3.13 |
7.26 |
-10.97 |
1 |
4 |
0 |
47 |
282.343 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
3.13 |
7.71 |
-31.5 |
2 |
4 |
1 |
48 |
283.351 |
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)
|
1.58 |
6.15 |
-41.52 |
4 |
5 |
1 |
78 |
267.312 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
1.58 |
6.57 |
-75.54 |
5 |
5 |
2 |
79 |
268.32 |
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)
|
2.92 |
8.71 |
-11.59 |
0 |
4 |
0 |
50 |
249.273 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.92 |
9.12 |
-36.53 |
1 |
4 |
1 |
52 |
250.281 |
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)
|
1.53 |
6.56 |
-36.87 |
4 |
5 |
1 |
78 |
267.312 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
1.53 |
6.97 |
-80.38 |
5 |
5 |
2 |
79 |
268.32 |
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)
|
2.94 |
7.68 |
-20.84 |
2 |
4 |
0 |
53 |
283.356 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
2.94 |
8.09 |
-34.4 |
3 |
4 |
1 |
54 |
284.364 |
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)
|
1.55 |
6.14 |
-41.52 |
4 |
5 |
1 |
78 |
267.312 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
1.55 |
6.55 |
-75.68 |
5 |
5 |
2 |
79 |
268.32 |
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)
|
1.51 |
5.76 |
-20.41 |
2 |
7 |
0 |
85 |
352.394 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
1.51 |
6.21 |
-40.29 |
3 |
7 |
1 |
86 |
353.402 |
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)
|
2.52 |
7.91 |
-15.38 |
1 |
5 |
0 |
56 |
305.337 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.52 |
8.36 |
-35.2 |
2 |
5 |
1 |
57 |
306.345 |
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)
|
3.57 |
7.45 |
-14.28 |
2 |
5 |
0 |
70 |
315.76 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
3.57 |
7.9 |
-31.33 |
3 |
5 |
1 |
71 |
316.768 |
4 |
↓
|
|
|
Analogs
-
31364747
-
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)
|
3.78 |
9.59 |
-16.06 |
1 |
6 |
0 |
65 |
381.476 |
9 |
↓
|
Mid
Mid (pH 6-8)
|
3.78 |
10.01 |
-39.89 |
2 |
6 |
1 |
66 |
382.484 |
9 |
↓
|
|
|
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)
|
2.54 |
7.93 |
-15.77 |
1 |
5 |
0 |
56 |
305.337 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
2.54 |
8.34 |
-40.96 |
2 |
5 |
1 |
57 |
306.345 |
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)
|
3.24 |
9.05 |
-21.42 |
1 |
6 |
0 |
65 |
311.341 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
3.24 |
9.46 |
-35.29 |
2 |
6 |
1 |
66 |
312.349 |
5 |
↓
|
|
|
Analogs
-
48303059
-
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 |
5.14 |
-12.7 |
1 |
5 |
0 |
56 |
284.315 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.51 |
5.58 |
-34.54 |
2 |
5 |
1 |
57 |
285.323 |
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)
|
3.75 |
8.95 |
-10.79 |
0 |
4 |
0 |
36 |
302.761 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
3.75 |
9.39 |
-31.58 |
1 |
4 |
1 |
37 |
303.769 |
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)
|
3.88 |
9.05 |
-10.53 |
0 |
4 |
0 |
36 |
347.212 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
3.88 |
9.49 |
-31.42 |
1 |
4 |
1 |
37 |
348.22 |
5 |
↓
|
|
|
Analogs
-
8271931
-
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)
|
2.88 |
7.8 |
-16.9 |
1 |
5 |
0 |
56 |
281.315 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.88 |
8.24 |
-31.04 |
2 |
5 |
1 |
57 |
282.323 |
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)
|
2.67 |
7.45 |
-15.18 |
1 |
6 |
0 |
65 |
339.395 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.67 |
7.9 |
-34.75 |
2 |
6 |
1 |
66 |
340.403 |
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)
|
2.67 |
7.45 |
-15.19 |
1 |
6 |
0 |
65 |
339.395 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.67 |
7.9 |
-34.74 |
2 |
6 |
1 |
66 |
340.403 |
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)
|
2.19 |
6.07 |
-15.97 |
2 |
6 |
0 |
68 |
338.411 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.19 |
6.51 |
-33.61 |
3 |
6 |
1 |
69 |
339.419 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.19 |
7.32 |
-49.92 |
3 |
6 |
1 |
72 |
339.419 |
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)
|
2.19 |
6.15 |
-17.41 |
2 |
6 |
0 |
68 |
338.411 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.19 |
7.32 |
-49.9 |
3 |
6 |
1 |
72 |
339.419 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.19 |
6.6 |
-34.32 |
3 |
6 |
1 |
69 |
339.419 |
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)
|
2.39 |
5.73 |
-15.85 |
2 |
5 |
0 |
70 |
281.315 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.39 |
6.18 |
-35.2 |
3 |
5 |
1 |
71 |
282.323 |
4 |
↓
|
|
|
Analogs
-
25073327
-
-
25075377
-
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 |
8.18 |
-14.39 |
1 |
7 |
0 |
82 |
353.378 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.62 |
8.63 |
-34.49 |
2 |
7 |
1 |
83 |
354.386 |
7 |
↓
|
|
|
Analogs
-
25075212
-
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 |
11.56 |
-23.74 |
0 |
7 |
0 |
67 |
408.502 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
2.64 |
12.01 |
-41.65 |
1 |
7 |
1 |
68 |
409.51 |
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)
|
3.43 |
7.68 |
-10.61 |
2 |
4 |
0 |
53 |
267.332 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.43 |
8.13 |
-28.31 |
3 |
4 |
1 |
54 |
268.34 |
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)
|
3.23 |
9.02 |
-18.9 |
1 |
5 |
0 |
56 |
341.436 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
3.23 |
9.46 |
-34.7 |
2 |
5 |
1 |
57 |
342.444 |
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)
|
3.23 |
9.01 |
-18.93 |
1 |
5 |
0 |
56 |
341.436 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
3.23 |
9.46 |
-34.76 |
2 |
5 |
1 |
57 |
342.444 |
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)
|
2.39 |
7.21 |
-17.45 |
1 |
5 |
0 |
56 |
281.315 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.39 |
7.64 |
-33.62 |
2 |
5 |
1 |
57 |
282.323 |
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 |
10.27 |
-13.97 |
0 |
5 |
0 |
53 |
296.326 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
3.80 |
10.72 |
-29.45 |
1 |
5 |
1 |
54 |
297.334 |
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)
|
3.22 |
8.02 |
-17.02 |
1 |
5 |
0 |
56 |
295.342 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
3.22 |
8.46 |
-33.27 |
2 |
5 |
1 |
57 |
296.35 |
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)
|
2.34 |
4.06 |
-17.73 |
3 |
7 |
0 |
88 |
340.383 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.34 |
4.51 |
-35.12 |
4 |
7 |
1 |
89 |
341.391 |
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)
|
2.87 |
6.74 |
-10.51 |
2 |
4 |
0 |
53 |
273.723 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.87 |
7.18 |
-29.4 |
3 |
4 |
1 |
54 |
274.731 |
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)
|
4.61 |
9.48 |
-8.84 |
0 |
3 |
0 |
27 |
337.604 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
4.61 |
9.93 |
-28.54 |
1 |
3 |
1 |
28 |
338.612 |
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)
|
2.02 |
5.41 |
-17.82 |
3 |
7 |
0 |
99 |
338.367 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
2.02 |
5.86 |
-33.23 |
4 |
7 |
1 |
100 |
339.375 |
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)
|
1.49 |
4.25 |
-16.65 |
3 |
7 |
0 |
99 |
338.367 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.49 |
4.69 |
-36.54 |
4 |
7 |
1 |
100 |
339.375 |
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)
|
2.36 |
6.71 |
-11.87 |
2 |
5 |
0 |
76 |
264.288 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.36 |
7.15 |
-35.72 |
3 |
5 |
1 |
78 |
265.296 |
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 |
8.1 |
-16.94 |
2 |
4 |
0 |
53 |
317.801 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
3.60 |
8.54 |
-39.73 |
3 |
4 |
1 |
54 |
318.809 |
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)
|
2.18 |
6.74 |
-41.23 |
4 |
5 |
1 |
78 |
301.757 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.18 |
7.19 |
-75.61 |
5 |
5 |
2 |
79 |
302.765 |
4 |
↓
|
|