|
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)
|
1.47 |
5.99 |
-85.47 |
3 |
3 |
2 |
34 |
241.404 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.47 |
4.55 |
-29.16 |
2 |
3 |
1 |
29 |
240.396 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.47 |
2.64 |
-3.91 |
1 |
3 |
0 |
28 |
239.388 |
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)
|
1.47 |
6.19 |
-86.52 |
3 |
3 |
2 |
34 |
241.404 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.47 |
4.74 |
-29.04 |
2 |
3 |
1 |
29 |
240.396 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.47 |
2.76 |
-3.38 |
1 |
3 |
0 |
28 |
239.388 |
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)
|
1.85 |
6.85 |
-85.06 |
3 |
3 |
2 |
34 |
255.431 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.85 |
5.48 |
-28.9 |
2 |
3 |
1 |
29 |
254.423 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.85 |
3.58 |
-3.76 |
1 |
3 |
0 |
28 |
253.415 |
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)
|
1.85 |
7.05 |
-86.12 |
3 |
3 |
2 |
34 |
255.431 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.85 |
5.67 |
-28.9 |
2 |
3 |
1 |
29 |
254.423 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.85 |
3.69 |
-3.19 |
1 |
3 |
0 |
28 |
253.415 |
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)
|
2.35 |
8.01 |
-87.28 |
3 |
3 |
2 |
34 |
269.458 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
2.35 |
6.65 |
-28.47 |
2 |
3 |
1 |
29 |
268.45 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
2.35 |
4.69 |
-3.64 |
1 |
3 |
0 |
28 |
267.442 |
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)
|
2.35 |
7.63 |
-86.93 |
3 |
3 |
2 |
34 |
269.458 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
2.35 |
4.4 |
-4.82 |
1 |
3 |
0 |
28 |
267.442 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
2.35 |
6.27 |
-29.53 |
2 |
3 |
1 |
29 |
268.45 |
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)
|
2.14 |
7.38 |
-83.95 |
3 |
3 |
2 |
34 |
269.458 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.14 |
6.15 |
-28.81 |
2 |
3 |
1 |
29 |
268.45 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.14 |
4.27 |
-3.58 |
1 |
3 |
0 |
28 |
267.442 |
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)
|
2.14 |
7.58 |
-85.09 |
3 |
3 |
2 |
34 |
269.458 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.14 |
6.35 |
-28.87 |
2 |
3 |
1 |
29 |
268.45 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.14 |
4.39 |
-2.97 |
1 |
3 |
0 |
28 |
267.442 |
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)
|
2.65 |
7.79 |
-82.61 |
3 |
3 |
2 |
34 |
283.485 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.65 |
6.56 |
-28.63 |
2 |
3 |
1 |
29 |
282.477 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.65 |
4.65 |
-3.37 |
1 |
3 |
0 |
28 |
281.469 |
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)
|
2.65 |
8.01 |
-83.73 |
3 |
3 |
2 |
34 |
283.485 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.65 |
6.75 |
-28.68 |
2 |
3 |
1 |
29 |
282.477 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.65 |
4.77 |
-2.92 |
1 |
3 |
0 |
28 |
281.469 |
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)
|
2.59 |
8.3 |
-87 |
3 |
3 |
2 |
34 |
283.485 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
2.59 |
7.07 |
-28.67 |
2 |
3 |
1 |
29 |
282.477 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
2.59 |
5.17 |
-3.43 |
1 |
3 |
0 |
28 |
281.469 |
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)
|
2.59 |
8.49 |
-88.07 |
3 |
3 |
2 |
34 |
283.485 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
2.59 |
7.27 |
-28.81 |
2 |
3 |
1 |
29 |
282.477 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
2.59 |
5.29 |
-2.9 |
1 |
3 |
0 |
28 |
281.469 |
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)
|
1.09 |
4.12 |
-90.69 |
4 |
3 |
2 |
45 |
227.377 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.09 |
1.81 |
-4.29 |
2 |
3 |
0 |
42 |
225.361 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.09 |
3.71 |
-29.1 |
3 |
3 |
1 |
43 |
226.369 |
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)
|
1.09 |
4.31 |
-91.86 |
4 |
3 |
2 |
45 |
227.377 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.09 |
1.92 |
-3.79 |
2 |
3 |
0 |
42 |
225.361 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.09 |
3.91 |
-28.91 |
3 |
3 |
1 |
43 |
226.369 |
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)
|
0.93 |
5.27 |
-85.82 |
3 |
3 |
2 |
34 |
227.377 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
0.93 |
3.82 |
-30.26 |
2 |
3 |
1 |
29 |
226.369 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
0.93 |
1.58 |
-4.31 |
1 |
3 |
0 |
28 |
225.361 |
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)
|
0.93 |
5.33 |
-86.46 |
3 |
3 |
2 |
34 |
227.377 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
0.93 |
3.88 |
-29.74 |
2 |
3 |
1 |
29 |
226.369 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
0.93 |
1.7 |
-3.63 |
1 |
3 |
0 |
28 |
225.361 |
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)
|
1.31 |
6.24 |
-85.76 |
3 |
3 |
2 |
34 |
241.404 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.31 |
4.87 |
-29.05 |
2 |
3 |
1 |
29 |
240.396 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.31 |
2.58 |
-4.42 |
1 |
3 |
0 |
28 |
239.388 |
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)
|
1.31 |
6.02 |
-85.52 |
3 |
3 |
2 |
34 |
241.404 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.31 |
4.64 |
-29.63 |
2 |
3 |
1 |
29 |
240.396 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.31 |
2.58 |
-5.39 |
1 |
3 |
0 |
28 |
239.388 |
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)
|
1.81 |
7 |
-87.42 |
3 |
3 |
2 |
34 |
255.431 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.81 |
5.64 |
-29.01 |
2 |
3 |
1 |
29 |
254.423 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.81 |
3.35 |
-4.21 |
1 |
3 |
0 |
28 |
253.415 |
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)
|
1.81 |
6.77 |
-86.89 |
3 |
3 |
2 |
34 |
255.431 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.81 |
5.41 |
-29.64 |
2 |
3 |
1 |
29 |
254.423 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.81 |
3.34 |
-5.25 |
1 |
3 |
0 |
28 |
253.415 |
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)
|
1.61 |
6.65 |
-84.33 |
3 |
3 |
2 |
34 |
255.431 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.61 |
3.19 |
-3.95 |
1 |
3 |
0 |
28 |
253.415 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.61 |
5.43 |
-29.92 |
2 |
3 |
1 |
29 |
254.423 |
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)
|
1.61 |
6.71 |
-84.97 |
3 |
3 |
2 |
34 |
255.431 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.61 |
5.49 |
-29.55 |
2 |
3 |
1 |
29 |
254.423 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.61 |
3.3 |
-3.27 |
1 |
3 |
0 |
28 |
253.415 |
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)
|
2.12 |
7.08 |
-82.94 |
3 |
3 |
2 |
34 |
269.458 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.12 |
3.6 |
-3.82 |
1 |
3 |
0 |
28 |
267.442 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.12 |
5.83 |
-29.76 |
2 |
3 |
1 |
29 |
268.45 |
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)
|
2.12 |
7.14 |
-83.54 |
3 |
3 |
2 |
34 |
269.458 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.12 |
3.71 |
-3.21 |
1 |
3 |
0 |
28 |
267.442 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.12 |
5.9 |
-29.33 |
2 |
3 |
1 |
29 |
268.45 |
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 |
7.57 |
-87.23 |
3 |
3 |
2 |
34 |
269.458 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.06 |
5.34 |
-37.2 |
2 |
3 |
1 |
33 |
268.45 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.06 |
6.2 |
-30.07 |
2 |
3 |
1 |
29 |
268.45 |
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)
|
2.06 |
7.64 |
-87.98 |
3 |
3 |
2 |
34 |
269.458 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.06 |
5.45 |
-37.73 |
2 |
3 |
1 |
33 |
268.45 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.06 |
6.26 |
-29.59 |
2 |
3 |
1 |
29 |
268.45 |
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)
|
0.56 |
3.4 |
-91 |
4 |
3 |
2 |
45 |
213.35 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.56 |
0.75 |
-6.02 |
2 |
3 |
0 |
42 |
211.334 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
0.56 |
2.99 |
-30.39 |
3 |
3 |
1 |
43 |
212.342 |
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)
|
0.56 |
3.46 |
-91.7 |
4 |
3 |
2 |
45 |
213.35 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.56 |
0.86 |
-5.14 |
2 |
3 |
0 |
42 |
211.334 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
0.56 |
3.05 |
-29.86 |
3 |
3 |
1 |
43 |
212.342 |
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)
|
0.60 |
4.75 |
-87.39 |
3 |
3 |
2 |
34 |
213.35 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
0.60 |
3.3 |
-31.41 |
2 |
3 |
1 |
29 |
212.342 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
0.60 |
0.81 |
-4.77 |
1 |
3 |
0 |
28 |
211.334 |
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)
|
0.98 |
5.61 |
-86.96 |
3 |
3 |
2 |
34 |
227.377 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
0.98 |
4.23 |
-31.17 |
2 |
3 |
1 |
29 |
226.369 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
0.98 |
1.74 |
-4.63 |
1 |
3 |
0 |
28 |
225.361 |
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)
|
1.48 |
6.36 |
-88.47 |
3 |
3 |
2 |
34 |
241.404 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.48 |
5 |
-31.14 |
2 |
3 |
1 |
29 |
240.396 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.48 |
2.5 |
-4.45 |
1 |
3 |
0 |
28 |
239.388 |
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)
|
1.28 |
6.14 |
-85.92 |
3 |
3 |
2 |
34 |
241.404 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.28 |
4.93 |
-30.95 |
2 |
3 |
1 |
29 |
240.396 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.28 |
2.43 |
-4.4 |
1 |
3 |
0 |
28 |
239.388 |
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)
|
1.79 |
6.57 |
-84.56 |
3 |
3 |
2 |
34 |
255.431 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.79 |
5.31 |
-30.93 |
2 |
3 |
1 |
29 |
254.423 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.79 |
2.82 |
-4.32 |
1 |
3 |
0 |
28 |
253.415 |
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)
|
1.73 |
7.05 |
-88.94 |
3 |
3 |
2 |
34 |
255.431 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.73 |
4.56 |
-38.13 |
2 |
3 |
1 |
33 |
254.423 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.73 |
5.83 |
-30.97 |
2 |
3 |
1 |
29 |
254.423 |
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)
|
1.08 |
5.49 |
-88.36 |
3 |
3 |
2 |
34 |
227.377 |
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)
|
1.08 |
5.31 |
-88.45 |
3 |
3 |
2 |
34 |
227.377 |
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)
|
1.46 |
6.21 |
-87.8 |
3 |
3 |
2 |
34 |
241.404 |
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)
|
1.46 |
6.2 |
-87.87 |
3 |
3 |
2 |
34 |
241.404 |
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)
|
1.96 |
6.96 |
-89.31 |
3 |
3 |
2 |
34 |
255.431 |
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)
|
1.96 |
6.95 |
-89.39 |
3 |
3 |
2 |
34 |
255.431 |
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)
|
1.75 |
6.87 |
-86.92 |
3 |
3 |
2 |
34 |
255.431 |
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)
|
1.75 |
6.71 |
-87.09 |
3 |
3 |
2 |
34 |
255.431 |
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)
|
2.27 |
7.31 |
-85.57 |
3 |
3 |
2 |
34 |
269.458 |
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)
|
2.27 |
7.12 |
-85.68 |
3 |
3 |
2 |
34 |
269.458 |
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)
|
2.20 |
7.79 |
-89.93 |
3 |
3 |
2 |
34 |
269.458 |
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)
|
2.20 |
7.62 |
-90.01 |
3 |
3 |
2 |
34 |
269.458 |
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)
|
0.70 |
3.62 |
-93.66 |
4 |
3 |
2 |
45 |
213.35 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
0.70 |
3.21 |
-31.81 |
3 |
3 |
1 |
43 |
212.342 |
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)
|
0.70 |
3.44 |
-93.72 |
4 |
3 |
2 |
45 |
213.35 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
0.70 |
3.04 |
-31.79 |
3 |
3 |
1 |
43 |
212.342 |
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)
|
1.67 |
7.75 |
-48.24 |
1 |
4 |
0 |
57 |
268.382 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.67 |
5.29 |
-52.77 |
0 |
4 |
-1 |
56 |
267.374 |
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)
|
1.67 |
7.86 |
-42.54 |
1 |
4 |
0 |
57 |
268.382 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.67 |
5.36 |
-47.83 |
0 |
4 |
-1 |
56 |
267.374 |
4 |
↓
|
|