|
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)
|
1.16 |
7.65 |
-47.85 |
1 |
6 |
0 |
57 |
293.396 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
0.43 |
7.64 |
-37.83 |
2 |
6 |
1 |
60 |
294.404 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
1.16 |
5.28 |
-48.67 |
0 |
6 |
-1 |
56 |
292.388 |
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)
|
3.43 |
9.58 |
-48.91 |
0 |
4 |
-1 |
44 |
275.401 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.70 |
9.78 |
-9.98 |
1 |
4 |
0 |
47 |
276.409 |
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)
|
3.43 |
9.58 |
-48.65 |
0 |
4 |
-1 |
44 |
275.401 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.70 |
9.78 |
-10.21 |
1 |
4 |
0 |
47 |
276.409 |
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 |
7.67 |
-43.97 |
0 |
4 |
-1 |
44 |
273.263 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.61 |
7.62 |
-10.25 |
1 |
4 |
0 |
47 |
274.271 |
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)
|
0.25 |
4.29 |
-57.64 |
1 |
6 |
-1 |
73 |
248.291 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
-0.48 |
4.26 |
-18.01 |
2 |
6 |
0 |
76 |
249.299 |
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)
|
0.05 |
6.24 |
-59.12 |
0 |
6 |
-1 |
64 |
262.318 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
-0.67 |
6.17 |
-18.38 |
1 |
6 |
0 |
67 |
263.326 |
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)
|
1.37 |
6.85 |
-54.54 |
0 |
6 |
-1 |
70 |
263.302 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
0.64 |
6.8 |
-15.53 |
1 |
6 |
0 |
73 |
264.31 |
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)
|
1.37 |
6.85 |
-54.56 |
0 |
6 |
-1 |
70 |
263.302 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
0.64 |
6.8 |
-15.58 |
1 |
6 |
0 |
73 |
264.31 |
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)
|
1.75 |
7.77 |
-54.88 |
0 |
6 |
-1 |
70 |
277.329 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
1.02 |
7.72 |
-15.41 |
1 |
6 |
0 |
73 |
278.337 |
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 |
7.77 |
-54.87 |
0 |
6 |
-1 |
70 |
277.329 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
1.02 |
7.72 |
-15.39 |
1 |
6 |
0 |
73 |
278.337 |
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)
|
1.87 |
6.58 |
-48.6 |
0 |
5 |
-1 |
53 |
263.346 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
1.15 |
6.54 |
-11.38 |
1 |
5 |
0 |
56 |
264.354 |
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)
|
1.87 |
7.02 |
-51.05 |
0 |
5 |
-1 |
53 |
263.346 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
1.15 |
6.99 |
-12.52 |
1 |
5 |
0 |
56 |
264.354 |
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)
|
1.72 |
9.37 |
-64.32 |
1 |
5 |
0 |
48 |
277.397 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
0.99 |
9.35 |
-43.75 |
2 |
5 |
1 |
51 |
278.405 |
6 |
↓
|
|
|
Analogs
-
214168
-
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 |
10.57 |
-62.3 |
1 |
5 |
0 |
48 |
305.451 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
1.66 |
10.53 |
-42.2 |
2 |
5 |
1 |
51 |
306.459 |
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)
|
1.34 |
8.22 |
-47.75 |
0 |
6 |
-1 |
70 |
277.329 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
0.62 |
8.17 |
-12.18 |
1 |
6 |
0 |
73 |
278.337 |
6 |
↓
|
|
|
Analogs
-
214168
-
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 |
9.55 |
-47.11 |
1 |
5 |
0 |
48 |
291.424 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.29 |
7.75 |
-48.35 |
0 |
5 |
-1 |
47 |
290.416 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
1.56 |
8.71 |
-33.97 |
2 |
5 |
1 |
51 |
292.432 |
6 |
↓
|
|
|
Analogs
-
214168
-
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 |
9.53 |
-47.2 |
1 |
5 |
0 |
48 |
291.424 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.29 |
7.43 |
-48.81 |
0 |
5 |
-1 |
47 |
290.416 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
1.56 |
10.19 |
-33.39 |
2 |
5 |
1 |
51 |
292.432 |
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)
|
2.52 |
9.77 |
-47.16 |
1 |
5 |
0 |
48 |
305.451 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.52 |
7.7 |
-50.62 |
0 |
5 |
-1 |
47 |
304.443 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
1.79 |
9.75 |
-35.92 |
2 |
5 |
1 |
51 |
306.459 |
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)
|
1.44 |
8.59 |
-58.96 |
1 |
5 |
0 |
48 |
263.37 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
0.72 |
8.56 |
-42.69 |
2 |
5 |
1 |
51 |
264.378 |
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)
|
1.77 |
7.31 |
-50.13 |
0 |
5 |
-1 |
53 |
263.346 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.05 |
7.29 |
-12.22 |
1 |
5 |
0 |
56 |
264.354 |
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)
|
1.93 |
9.2 |
-48.71 |
1 |
5 |
0 |
48 |
277.397 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.93 |
7.07 |
-48.72 |
0 |
5 |
-1 |
47 |
276.389 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
1.20 |
9.17 |
-38.06 |
2 |
5 |
1 |
51 |
278.405 |
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)
|
2.81 |
9.58 |
-51.55 |
1 |
5 |
0 |
48 |
305.451 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.81 |
8.69 |
-49.87 |
0 |
5 |
-1 |
47 |
304.443 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
2.09 |
11.42 |
-36.14 |
2 |
5 |
1 |
51 |
306.459 |
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)
|
2.81 |
10.74 |
-52.56 |
1 |
5 |
0 |
48 |
305.451 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.81 |
7.97 |
-50.27 |
0 |
5 |
-1 |
47 |
304.443 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
2.09 |
11.34 |
-35.8 |
2 |
5 |
1 |
51 |
306.459 |
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 |
8.8 |
-55.75 |
1 |
5 |
0 |
48 |
277.397 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
1.08 |
9.03 |
-37.58 |
2 |
5 |
1 |
51 |
278.405 |
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 |
8.8 |
-55.53 |
1 |
5 |
0 |
48 |
277.397 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
1.08 |
9.03 |
-37.53 |
2 |
5 |
1 |
51 |
278.405 |
5 |
↓
|
|