|
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 |
6.79 |
-48.09 |
3 |
4 |
1 |
54 |
282.367 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.27 |
5.68 |
-11.85 |
2 |
4 |
0 |
50 |
281.359 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.27 |
7.23 |
-98.75 |
4 |
4 |
2 |
55 |
283.375 |
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 |
6.77 |
-48.32 |
3 |
4 |
1 |
54 |
282.367 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.27 |
5.56 |
-11.35 |
2 |
4 |
0 |
50 |
281.359 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.27 |
7.21 |
-98.76 |
4 |
4 |
2 |
55 |
283.375 |
5 |
↓
|
|
|
Analogs
-
19838635
-
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)
|
4.77 |
12.68 |
-11.54 |
0 |
5 |
0 |
41 |
392.547 |
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)
|
3.99 |
9.68 |
-42.12 |
2 |
4 |
1 |
42 |
376.883 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
3.99 |
8.65 |
-8.01 |
1 |
4 |
0 |
41 |
375.875 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
3.99 |
10.13 |
-98.27 |
3 |
4 |
2 |
43 |
377.891 |
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)
|
3.99 |
9.78 |
-41.34 |
2 |
4 |
1 |
42 |
376.883 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
3.99 |
7.17 |
-10.6 |
1 |
4 |
0 |
41 |
375.875 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
3.99 |
10.22 |
-96.89 |
3 |
4 |
2 |
43 |
377.891 |
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)
|
3.69 |
9.41 |
-9.52 |
0 |
4 |
0 |
30 |
361.848 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
3.69 |
9.86 |
-28.48 |
1 |
4 |
1 |
31 |
362.856 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
3.69 |
11.58 |
-95.37 |
2 |
4 |
2 |
32 |
363.864 |
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)
|
3.28 |
9.21 |
-26.75 |
2 |
3 |
1 |
31 |
266.368 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.28 |
8.76 |
-9.91 |
1 |
3 |
0 |
29 |
265.36 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.28 |
10.31 |
-99.67 |
3 |
3 |
2 |
35 |
267.376 |
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)
|
3.28 |
9.19 |
-25.83 |
2 |
3 |
1 |
31 |
266.368 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.28 |
8.74 |
-9.07 |
1 |
3 |
0 |
29 |
265.36 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.28 |
10.3 |
-99.68 |
3 |
3 |
2 |
35 |
267.376 |
4 |
↓
|
|
|
Analogs
-
37854532
-
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)
|
2.72 |
8.32 |
-26.42 |
2 |
3 |
1 |
31 |
252.341 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.72 |
7.88 |
-9.98 |
1 |
3 |
0 |
29 |
251.333 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
2.72 |
9.68 |
-102.27 |
3 |
3 |
2 |
35 |
253.349 |
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 |
7.66 |
-26.54 |
2 |
4 |
1 |
40 |
282.367 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.73 |
7.22 |
-11.2 |
1 |
4 |
0 |
39 |
281.359 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
2.73 |
9.05 |
-96.42 |
3 |
4 |
2 |
44 |
283.375 |
5 |
↓
|
|
|
Analogs
-
53147786
-
-
53149055
-
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)
|
3.35 |
9.68 |
-47.88 |
2 |
3 |
1 |
34 |
286.786 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.35 |
8.3 |
-10.64 |
1 |
3 |
0 |
29 |
285.778 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
3.35 |
10.12 |
-96.55 |
3 |
3 |
2 |
35 |
287.794 |
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)
|
2.78 |
8.54 |
-55.21 |
2 |
4 |
1 |
43 |
282.367 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.78 |
7.18 |
-11.55 |
1 |
4 |
0 |
39 |
281.359 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
2.78 |
8.98 |
-106.15 |
3 |
4 |
2 |
44 |
283.375 |
5 |
↓
|
|
|
Analogs
-
53149055
-
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 |
8.39 |
-29.14 |
2 |
3 |
1 |
31 |
270.331 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.88 |
7.95 |
-11.23 |
1 |
3 |
0 |
29 |
269.323 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
2.88 |
9.75 |
-110.05 |
3 |
3 |
2 |
35 |
271.339 |
4 |
↓
|
|
|
Analogs
-
53149055
-
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)
|
2.83 |
9.27 |
-49.6 |
2 |
3 |
1 |
34 |
270.331 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.83 |
7.9 |
-11.73 |
1 |
3 |
0 |
29 |
269.323 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.83 |
9.71 |
-98.35 |
3 |
3 |
2 |
35 |
271.339 |
4 |
↓
|
|
|
Analogs
-
37854532
-
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)
|
3.17 |
9.9 |
-51.59 |
2 |
3 |
1 |
34 |
266.368 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.17 |
8.53 |
-9.69 |
1 |
3 |
0 |
29 |
265.36 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.17 |
10.34 |
-102.16 |
3 |
3 |
2 |
35 |
267.376 |
4 |
↓
|
|
|
Analogs
-
53149055
-
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)
|
3.44 |
9.27 |
-29.36 |
2 |
3 |
1 |
31 |
284.358 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.44 |
8.83 |
-11.08 |
1 |
3 |
0 |
29 |
283.35 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.44 |
10.38 |
-106.85 |
3 |
3 |
2 |
35 |
285.366 |
4 |
↓
|
|
|
Analogs
-
53149055
-
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)
|
3.44 |
9.26 |
-28.24 |
2 |
3 |
1 |
31 |
284.358 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.44 |
8.81 |
-10.02 |
1 |
3 |
0 |
29 |
283.35 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.44 |
10.37 |
-106.84 |
3 |
3 |
2 |
35 |
285.366 |
4 |
↓
|
|
|
Analogs
-
53147786
-
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 |
9.73 |
-28.44 |
2 |
3 |
1 |
31 |
300.813 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.96 |
9.28 |
-10.35 |
1 |
3 |
0 |
29 |
299.805 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.96 |
10.83 |
-105.73 |
3 |
3 |
2 |
35 |
301.821 |
4 |
↓
|
|
|
Analogs
-
53147786
-
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 |
9.71 |
-27.35 |
2 |
3 |
1 |
31 |
300.813 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.96 |
9.26 |
-9.32 |
1 |
3 |
0 |
29 |
299.805 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.96 |
10.82 |
-105.72 |
3 |
3 |
2 |
35 |
301.821 |
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)
|
3.91 |
10.33 |
-47.01 |
2 |
3 |
1 |
34 |
300.813 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.91 |
9.34 |
-9.17 |
1 |
3 |
0 |
29 |
299.805 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
3.91 |
10.77 |
-99.69 |
3 |
3 |
2 |
35 |
301.821 |
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)
|
3.91 |
10.33 |
-46.34 |
2 |
3 |
1 |
34 |
300.813 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.91 |
9.22 |
-8.77 |
1 |
3 |
0 |
29 |
299.805 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
3.91 |
10.78 |
-99.18 |
3 |
3 |
2 |
35 |
301.821 |
4 |
↓
|
|
|
Analogs
-
53147786
-
-
53149055
-
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)
|
3.93 |
10.38 |
-51.9 |
2 |
3 |
1 |
34 |
300.813 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.93 |
9.27 |
-9.9 |
1 |
3 |
0 |
29 |
299.805 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
3.93 |
10.82 |
-104.73 |
3 |
3 |
2 |
35 |
301.821 |
4 |
↓
|
|
|
Analogs
-
53147786
-
-
53149055
-
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)
|
3.93 |
10.37 |
-51.54 |
2 |
3 |
1 |
34 |
300.813 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.93 |
9.25 |
-8.79 |
1 |
3 |
0 |
29 |
299.805 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
3.93 |
10.82 |
-104.62 |
3 |
3 |
2 |
35 |
301.821 |
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)
|
3.68 |
9.79 |
-27.11 |
2 |
3 |
1 |
31 |
280.395 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.68 |
9.35 |
-9.39 |
1 |
3 |
0 |
29 |
279.387 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.68 |
10.81 |
-100.76 |
3 |
3 |
2 |
35 |
281.403 |
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)
|
3.68 |
9.71 |
-26.44 |
2 |
3 |
1 |
31 |
280.395 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.68 |
9.27 |
-9.19 |
1 |
3 |
0 |
29 |
279.387 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.68 |
10.84 |
-101.05 |
3 |
3 |
2 |
35 |
281.403 |
4 |
↓
|
|
|
Analogs
-
37854532
-
-
37854533
-
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)
|
3.14 |
9.89 |
-51.77 |
2 |
3 |
1 |
34 |
266.368 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.14 |
8.52 |
-9.78 |
1 |
3 |
0 |
29 |
265.36 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.14 |
10.33 |
-102.62 |
3 |
3 |
2 |
35 |
267.376 |
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)
|
3.42 |
9.94 |
-52.93 |
2 |
3 |
1 |
34 |
284.358 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.42 |
8.83 |
-10.55 |
1 |
3 |
0 |
29 |
283.35 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
3.42 |
10.38 |
-105.83 |
3 |
3 |
2 |
35 |
285.366 |
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)
|
3.42 |
9.93 |
-52.53 |
2 |
3 |
1 |
34 |
284.358 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.42 |
8.81 |
-9.37 |
1 |
3 |
0 |
29 |
283.35 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
3.42 |
10.37 |
-105.71 |
3 |
3 |
2 |
35 |
285.366 |
4 |
↓
|
|
|
Analogs
-
53147786
-
-
53149055
-
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)
|
3.40 |
8.84 |
-28.25 |
2 |
3 |
1 |
31 |
286.786 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.40 |
8.4 |
-10.52 |
1 |
3 |
0 |
29 |
285.778 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.40 |
10.2 |
-108.86 |
3 |
3 |
2 |
35 |
287.794 |
4 |
↓
|
|
|
Analogs
-
53149055
-
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 |
9.31 |
-56.9 |
2 |
3 |
1 |
34 |
270.331 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.86 |
7.95 |
-11.7 |
1 |
3 |
0 |
29 |
269.323 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.86 |
9.75 |
-107.96 |
3 |
3 |
2 |
35 |
271.339 |
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)
|
4.04 |
10.39 |
-46.8 |
2 |
3 |
1 |
34 |
345.264 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
4.04 |
9.86 |
-27.07 |
2 |
3 |
1 |
31 |
345.264 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
4.04 |
10.83 |
-99.45 |
3 |
3 |
2 |
35 |
346.272 |
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)
|
4.04 |
10.4 |
-46.14 |
2 |
3 |
1 |
34 |
345.264 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
4.04 |
9.73 |
-26.38 |
2 |
3 |
1 |
31 |
345.264 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
4.04 |
10.84 |
-98.99 |
3 |
3 |
2 |
35 |
346.272 |
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)
|
2.77 |
6.34 |
-29.44 |
3 |
4 |
1 |
51 |
282.367 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.78 |
5.9 |
-11.36 |
2 |
4 |
0 |
50 |
281.359 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
2.78 |
7.45 |
-104.15 |
4 |
4 |
2 |
55 |
283.375 |
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)
|
2.77 |
6.32 |
-27.8 |
3 |
4 |
1 |
51 |
282.367 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.78 |
5.88 |
-10.4 |
2 |
4 |
0 |
50 |
281.359 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
2.78 |
7.44 |
-103.23 |
4 |
4 |
2 |
55 |
283.375 |
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)
|
3.12 |
8.91 |
-27.1 |
2 |
3 |
1 |
31 |
266.368 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.12 |
8.47 |
-9.8 |
1 |
3 |
0 |
29 |
265.36 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.12 |
10.29 |
-102.57 |
3 |
3 |
2 |
35 |
267.376 |
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)
|
4.09 |
9.83 |
-28.46 |
2 |
3 |
1 |
31 |
345.264 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
4.09 |
9.39 |
-10.24 |
1 |
3 |
0 |
29 |
344.256 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
4.09 |
10.94 |
-106.05 |
3 |
3 |
2 |
35 |
346.272 |
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)
|
4.09 |
9.81 |
-27.39 |
2 |
3 |
1 |
31 |
345.264 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
4.09 |
9.37 |
-9.27 |
1 |
3 |
0 |
29 |
344.256 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
4.09 |
10.93 |
-106.02 |
3 |
3 |
2 |
35 |
346.272 |
4 |
↓
|
|