|
Analogs
-
501370
-
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)
|
0.12 |
1.77 |
-24.5 |
0 |
4 |
1 |
46 |
287.364 |
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)
|
4.63 |
9.59 |
-42.89 |
2 |
1 |
1 |
17 |
278.828 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
4.63 |
8.42 |
-3.31 |
1 |
1 |
0 |
12 |
277.82 |
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)
|
4.63 |
9.59 |
-42.94 |
2 |
1 |
1 |
17 |
278.828 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
4.63 |
8.42 |
-4.07 |
1 |
1 |
0 |
12 |
277.82 |
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)
|
2.51 |
7.93 |
-48.55 |
3 |
1 |
1 |
28 |
309.252 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.51 |
7.62 |
-3.65 |
2 |
1 |
0 |
26 |
308.244 |
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)
|
2.51 |
7.92 |
-48.57 |
3 |
1 |
1 |
28 |
309.252 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.51 |
7.59 |
-4.32 |
2 |
1 |
0 |
26 |
308.244 |
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)
|
2.49 |
7.84 |
-50.52 |
3 |
1 |
1 |
28 |
282.791 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.49 |
7.51 |
-6.08 |
2 |
1 |
0 |
26 |
281.783 |
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)
|
2.49 |
7.83 |
-49.93 |
3 |
1 |
1 |
28 |
282.791 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.49 |
7.51 |
-6.64 |
2 |
1 |
0 |
26 |
281.783 |
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)
|
2.62 |
7.95 |
-50.48 |
3 |
1 |
1 |
28 |
327.242 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.62 |
7.62 |
-6.42 |
2 |
1 |
0 |
26 |
326.234 |
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)
|
2.62 |
7.94 |
-49.89 |
3 |
1 |
1 |
28 |
327.242 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.62 |
7.61 |
-5.91 |
2 |
1 |
0 |
26 |
326.234 |
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)
|
4.66 |
8.89 |
-44.26 |
2 |
2 |
1 |
26 |
308.854 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
4.66 |
7.72 |
-4.76 |
1 |
2 |
0 |
21 |
307.846 |
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)
|
4.66 |
8.9 |
-43.76 |
2 |
2 |
1 |
26 |
308.854 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
4.66 |
7.72 |
-5.63 |
1 |
2 |
0 |
21 |
307.846 |
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 |
7.13 |
-49.97 |
3 |
2 |
1 |
37 |
294.827 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.41 |
6.8 |
-5.8 |
2 |
2 |
0 |
35 |
293.819 |
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)
|
2.41 |
7.12 |
-49.48 |
3 |
2 |
1 |
37 |
294.827 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.41 |
6.82 |
-5.11 |
2 |
2 |
0 |
35 |
293.819 |
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)
|
2.54 |
7.23 |
-49.91 |
3 |
2 |
1 |
37 |
339.278 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.54 |
6.9 |
-5.7 |
2 |
2 |
0 |
35 |
338.27 |
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)
|
2.54 |
7.22 |
-49.41 |
3 |
2 |
1 |
37 |
339.278 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.54 |
6.92 |
-5.04 |
2 |
2 |
0 |
35 |
338.27 |
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)
|
2.54 |
7.9 |
-48.55 |
3 |
1 |
1 |
28 |
282.791 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.54 |
7.57 |
-3.67 |
2 |
1 |
0 |
26 |
281.783 |
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)
|
2.54 |
7.89 |
-48.6 |
3 |
1 |
1 |
28 |
282.791 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.54 |
7.59 |
-3.08 |
2 |
1 |
0 |
26 |
281.783 |
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)
|
2.67 |
8 |
-48.59 |
3 |
1 |
1 |
28 |
327.242 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.67 |
7.66 |
-3.66 |
2 |
1 |
0 |
26 |
326.234 |
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)
|
2.67 |
7.99 |
-48.61 |
3 |
1 |
1 |
28 |
327.242 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.67 |
7.69 |
-2.99 |
2 |
1 |
0 |
26 |
326.234 |
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)
|
4.68 |
8.88 |
-43.39 |
2 |
2 |
1 |
26 |
308.854 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
4.68 |
7.71 |
-3.76 |
1 |
2 |
0 |
21 |
307.846 |
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)
|
4.68 |
8.9 |
-43.6 |
2 |
2 |
1 |
26 |
308.854 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
4.68 |
7.72 |
-4.47 |
1 |
2 |
0 |
21 |
307.846 |
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)
|
2.43 |
7.12 |
-49.06 |
3 |
2 |
1 |
37 |
294.827 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.43 |
6.79 |
-4.83 |
2 |
2 |
0 |
35 |
293.819 |
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)
|
2.43 |
7.12 |
-49.3 |
3 |
2 |
1 |
37 |
294.827 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.43 |
6.82 |
-4.2 |
2 |
2 |
0 |
35 |
293.819 |
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)
|
2.56 |
7.22 |
-49.03 |
3 |
2 |
1 |
37 |
339.278 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.56 |
6.89 |
-4.8 |
2 |
2 |
0 |
35 |
338.27 |
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)
|
2.56 |
7.21 |
-49.25 |
3 |
2 |
1 |
37 |
339.278 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.56 |
6.91 |
-4.13 |
2 |
2 |
0 |
35 |
338.27 |
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)
|
1.59 |
6.74 |
-52.7 |
4 |
3 |
1 |
57 |
321.853 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.59 |
6.41 |
-9.89 |
3 |
3 |
0 |
55 |
320.845 |
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)
|
1.59 |
6.73 |
-51.73 |
4 |
3 |
1 |
57 |
321.853 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.59 |
6.44 |
-9.54 |
3 |
3 |
0 |
55 |
320.845 |
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)
|
1.73 |
6.84 |
-54.77 |
4 |
3 |
1 |
57 |
366.304 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.73 |
6.5 |
-10.4 |
3 |
3 |
0 |
55 |
365.296 |
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)
|
1.73 |
6.83 |
-55.61 |
4 |
3 |
1 |
57 |
366.304 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.73 |
6.53 |
-9.63 |
3 |
3 |
0 |
55 |
365.296 |
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)
|
2.63 |
7.95 |
-50.15 |
3 |
1 |
1 |
28 |
300.781 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.63 |
7.62 |
-4.6 |
2 |
1 |
0 |
26 |
299.773 |
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)
|
2.63 |
7.94 |
-49.55 |
3 |
1 |
1 |
28 |
300.781 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.63 |
7.65 |
-4.02 |
2 |
1 |
0 |
26 |
299.773 |
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)
|
2.76 |
8.05 |
-50.19 |
3 |
1 |
1 |
28 |
345.232 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.76 |
7.71 |
-4.29 |
2 |
1 |
0 |
26 |
344.224 |
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)
|
2.76 |
8.04 |
-49.59 |
3 |
1 |
1 |
28 |
345.232 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.76 |
7.72 |
-4.66 |
2 |
1 |
0 |
26 |
344.224 |
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)
|
2.63 |
7.91 |
-49.63 |
3 |
1 |
1 |
28 |
300.781 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.63 |
7.58 |
-4.74 |
2 |
1 |
0 |
26 |
299.773 |
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)
|
2.63 |
7.9 |
-49.01 |
3 |
1 |
1 |
28 |
300.781 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.63 |
7.6 |
-4.12 |
2 |
1 |
0 |
26 |
299.773 |
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)
|
2.76 |
8.02 |
-49.59 |
3 |
1 |
1 |
28 |
345.232 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.76 |
7.68 |
-4.7 |
2 |
1 |
0 |
26 |
344.224 |
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)
|
2.76 |
8.01 |
-48.96 |
3 |
1 |
1 |
28 |
345.232 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.76 |
7.71 |
-4.06 |
2 |
1 |
0 |
26 |
344.224 |
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)
|
4.59 |
10.31 |
-46.54 |
2 |
4 |
1 |
62 |
323.825 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
4.59 |
9.14 |
-5.08 |
1 |
4 |
0 |
58 |
322.817 |
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)
|
4.59 |
10.31 |
-46.56 |
2 |
4 |
1 |
62 |
323.825 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
4.59 |
9.14 |
-5.51 |
1 |
4 |
0 |
58 |
322.817 |
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)
|
2.33 |
8.55 |
-52.16 |
3 |
4 |
1 |
73 |
309.798 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.33 |
8.22 |
-5.84 |
2 |
4 |
0 |
72 |
308.79 |
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)
|
2.33 |
8.54 |
-52.14 |
3 |
4 |
1 |
73 |
309.798 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.33 |
8.24 |
-5.26 |
2 |
4 |
0 |
72 |
308.79 |
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)
|
4.72 |
10.4 |
-46.59 |
2 |
4 |
1 |
62 |
368.276 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
4.72 |
9.23 |
-5.04 |
1 |
4 |
0 |
58 |
367.268 |
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)
|
4.72 |
10.41 |
-46.52 |
2 |
4 |
1 |
62 |
368.276 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
4.72 |
9.24 |
-5.48 |
1 |
4 |
0 |
58 |
367.268 |
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)
|
2.47 |
8.64 |
-52.15 |
3 |
4 |
1 |
73 |
354.249 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.47 |
8.31 |
-5.82 |
2 |
4 |
0 |
72 |
353.241 |
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)
|
2.47 |
8.63 |
-52.24 |
3 |
4 |
1 |
73 |
354.249 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.47 |
8.34 |
-5.24 |
2 |
4 |
0 |
72 |
353.241 |
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)
|
4.54 |
10.14 |
-53.52 |
2 |
4 |
1 |
62 |
323.825 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
4.54 |
8.96 |
-8.41 |
1 |
4 |
0 |
58 |
322.817 |
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)
|
4.54 |
10.13 |
-55.22 |
2 |
4 |
1 |
62 |
323.825 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
4.54 |
8.96 |
-8.84 |
1 |
4 |
0 |
58 |
322.817 |
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 |
8.37 |
-59.33 |
3 |
4 |
1 |
73 |
309.798 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.29 |
8.06 |
-8.76 |
2 |
4 |
0 |
72 |
308.79 |
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 |
8.36 |
-61.17 |
3 |
4 |
1 |
73 |
309.798 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.29 |
8.03 |
-9.22 |
2 |
4 |
0 |
72 |
308.79 |
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)
|
4.67 |
10.22 |
-55.2 |
2 |
4 |
1 |
62 |
368.276 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
4.67 |
9.05 |
-8.48 |
1 |
4 |
0 |
58 |
367.268 |
5 |
↓
|
|