|
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)
|
1.23 |
5.47 |
-9.9 |
0 |
4 |
0 |
46 |
318.174 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
1.23 |
5.86 |
-39.57 |
1 |
4 |
1 |
47 |
319.182 |
1 |
↓
|
|
|
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)
|
2.79 |
7.3 |
-10.31 |
2 |
6 |
0 |
88 |
385.471 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.79 |
8.06 |
-39.85 |
3 |
6 |
1 |
89 |
386.479 |
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)
|
3.33 |
7.29 |
-11.1 |
3 |
6 |
0 |
95 |
390.418 |
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)
|
3.13 |
7.88 |
-8 |
2 |
5 |
0 |
79 |
344.418 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.13 |
10.19 |
-48.97 |
3 |
5 |
1 |
80 |
345.426 |
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)
|
1.71 |
5.65 |
-10.56 |
2 |
4 |
0 |
59 |
281.359 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.71 |
5.39 |
-48.13 |
3 |
4 |
1 |
61 |
282.367 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.71 |
5.79 |
-99 |
4 |
4 |
2 |
62 |
283.375 |
2 |
↓
|
|
|
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)
|
1.71 |
5.21 |
-9.74 |
2 |
4 |
0 |
59 |
281.359 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.71 |
5.43 |
-56.14 |
3 |
4 |
1 |
61 |
282.367 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.71 |
5.83 |
-99.05 |
4 |
4 |
2 |
62 |
283.375 |
2 |
↓
|
|
|
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 |
6.27 |
-13.86 |
1 |
5 |
0 |
69 |
356.426 |
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)
|
3.25 |
7.53 |
-7.46 |
0 |
4 |
0 |
49 |
325.437 |
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)
|
3.53 |
7.89 |
-17.07 |
1 |
7 |
0 |
87 |
480.615 |
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)
|
4.11 |
8.98 |
-17.05 |
1 |
5 |
0 |
69 |
456.543 |
5 |
↓
|
|
|
Analogs
-
19852711
-
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 |
6.28 |
-14.16 |
1 |
6 |
0 |
78 |
382.489 |
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)
|
4.01 |
8.79 |
-8.67 |
0 |
3 |
0 |
40 |
363.408 |
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)
|
0.46 |
1.76 |
-5.21 |
2 |
4 |
0 |
66 |
188.234 |
0 |
↓
|
Mid
Mid (pH 6-8)
|
0.46 |
4.17 |
-45.36 |
3 |
4 |
1 |
67 |
189.242 |
0 |
↓
|
|
|
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)
|
0.29 |
2.54 |
-7.56 |
2 |
7 |
0 |
98 |
245.242 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
0.29 |
2.94 |
-38 |
3 |
7 |
1 |
99 |
246.25 |
1 |
↓
|
|
|
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)
|
1.62 |
5.86 |
-8.91 |
0 |
3 |
0 |
33 |
238.718 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.62 |
6.26 |
-38.57 |
1 |
3 |
1 |
34 |
239.726 |
2 |
↓
|
|
|
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)
|
1.62 |
5.7 |
-9.11 |
0 |
3 |
0 |
33 |
238.718 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.62 |
6.1 |
-38.57 |
1 |
3 |
1 |
34 |
239.726 |
2 |
↓
|
|
|
Analogs
-
43604463
-
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)
|
0.35 |
4.88 |
-49.3 |
2 |
4 |
1 |
50 |
234.323 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
0.35 |
5.28 |
-90.89 |
3 |
4 |
2 |
51 |
235.331 |
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)
|
1.24 |
4.65 |
-38.95 |
2 |
4 |
1 |
50 |
248.35 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.24 |
4.73 |
-8.2 |
1 |
4 |
0 |
45 |
247.342 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
1.24 |
5.05 |
-83.48 |
3 |
4 |
2 |
51 |
249.358 |
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)
|
0.86 |
3.83 |
-40.07 |
2 |
4 |
1 |
50 |
234.323 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.86 |
4 |
-8.61 |
1 |
4 |
0 |
45 |
233.315 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
0.86 |
4.22 |
-83.91 |
3 |
4 |
2 |
51 |
235.331 |
2 |
↓
|
|
|
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 |
6.04 |
-9.82 |
0 |
3 |
0 |
33 |
283.169 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.87 |
6.43 |
-38.67 |
1 |
3 |
1 |
34 |
284.177 |
2 |
↓
|
|
|
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 |
6.04 |
-8.93 |
0 |
3 |
0 |
33 |
283.169 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.87 |
6.43 |
-39.46 |
1 |
3 |
1 |
34 |
284.177 |
2 |
↓
|
|
|
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)
|
1.15 |
4.62 |
-12.01 |
0 |
4 |
0 |
46 |
245.307 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
1.15 |
5.02 |
-37.29 |
1 |
4 |
1 |
47 |
246.315 |
1 |
↓
|
|
|
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)
|
1.70 |
6.57 |
-10.04 |
1 |
4 |
0 |
45 |
281.359 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
1.70 |
6.97 |
-37.58 |
2 |
4 |
1 |
46 |
282.367 |
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)
|
1.09 |
4.91 |
-9.51 |
2 |
4 |
0 |
59 |
271.295 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
1.09 |
5.3 |
-38.57 |
3 |
4 |
1 |
60 |
272.303 |
1 |
↓
|
|
|
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)
|
1.60 |
5.36 |
-9.11 |
2 |
4 |
0 |
59 |
287.75 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
1.60 |
5.75 |
-38.08 |
3 |
4 |
1 |
60 |
288.758 |
1 |
↓
|
|
|
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 |
6.42 |
-50.9 |
1 |
6 |
-1 |
85 |
302.335 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.58 |
6.82 |
-66.41 |
2 |
6 |
0 |
87 |
303.343 |
2 |
↓
|
|
|
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)
|
0.72 |
4.78 |
-43.03 |
2 |
4 |
1 |
50 |
260.361 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
0.72 |
5.18 |
-89.44 |
3 |
4 |
2 |
51 |
261.369 |
1 |
↓
|
|
|
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)
|
1.06 |
5.3 |
-49.5 |
2 |
4 |
1 |
50 |
274.388 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.06 |
5.7 |
-88.27 |
3 |
4 |
2 |
51 |
275.396 |
2 |
↓
|
|
|
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)
|
1.62 |
6.07 |
-49.78 |
2 |
4 |
1 |
50 |
288.415 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
1.62 |
6.46 |
-88.67 |
3 |
4 |
2 |
51 |
289.423 |
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)
|
1.06 |
5.36 |
-53.36 |
2 |
4 |
1 |
50 |
274.388 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.06 |
5.76 |
-96.62 |
3 |
4 |
2 |
51 |
275.396 |
2 |
↓
|
|
|
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)
|
1.06 |
5.42 |
-44.71 |
2 |
4 |
1 |
50 |
274.388 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.06 |
5.8 |
-96.33 |
3 |
4 |
2 |
51 |
275.396 |
2 |
↓
|
|
|
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)
|
0.72 |
5.03 |
-38.05 |
2 |
4 |
1 |
50 |
260.361 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
0.72 |
5.42 |
-80.83 |
3 |
4 |
2 |
51 |
261.369 |
1 |
↓
|
|
|
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)
|
0.72 |
4.84 |
-43.51 |
2 |
4 |
1 |
50 |
260.361 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
0.72 |
5.24 |
-97.11 |
3 |
4 |
2 |
51 |
261.369 |
1 |
↓
|
|
|
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)
|
1.62 |
6.12 |
-53.68 |
2 |
4 |
1 |
50 |
288.415 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
1.62 |
6.52 |
-97.17 |
3 |
4 |
2 |
51 |
289.423 |
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)
|
1.62 |
6.18 |
-44.93 |
2 |
4 |
1 |
50 |
288.415 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
1.62 |
6.57 |
-96.96 |
3 |
4 |
2 |
51 |
289.423 |
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)
|
0.80 |
4.24 |
-46.04 |
2 |
4 |
1 |
50 |
246.334 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
0.80 |
4.64 |
-88.56 |
3 |
4 |
2 |
51 |
247.342 |
1 |
↓
|
|
|
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)
|
0.80 |
4.24 |
-49.59 |
2 |
4 |
1 |
50 |
246.334 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
0.80 |
4.64 |
-97.74 |
3 |
4 |
2 |
51 |
247.342 |
1 |
↓
|
|
|
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)
|
1.14 |
4.78 |
-55.97 |
2 |
4 |
1 |
50 |
260.361 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.14 |
5.18 |
-96.94 |
3 |
4 |
2 |
51 |
261.369 |
2 |
↓
|
|
|
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)
|
1.14 |
4.74 |
-48.68 |
2 |
4 |
1 |
50 |
260.361 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.14 |
5.14 |
-95.94 |
3 |
4 |
2 |
51 |
261.369 |
2 |
↓
|
|
|
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)
|
1.70 |
5.54 |
-56.35 |
2 |
4 |
1 |
50 |
274.388 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
1.70 |
5.94 |
-97.46 |
3 |
4 |
2 |
51 |
275.396 |
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)
|
1.70 |
5.51 |
-48.96 |
2 |
4 |
1 |
50 |
274.388 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
1.70 |
5.91 |
-96.61 |
3 |
4 |
2 |
51 |
275.396 |
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)
|
1.09 |
4.68 |
-14.23 |
2 |
4 |
0 |
59 |
271.295 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
1.09 |
5.08 |
-42.69 |
3 |
4 |
1 |
60 |
272.303 |
1 |
↓
|
|
|
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)
|
1.86 |
6.89 |
-10.17 |
0 |
3 |
0 |
33 |
292.26 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
1.86 |
7.29 |
-41.5 |
1 |
3 |
1 |
34 |
293.268 |
1 |
↓
|
|
|
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)
|
5.19 |
9.31 |
-58.02 |
3 |
9 |
1 |
107 |
574.698 |
9 |
↓
|
Mid
Mid (pH 6-8)
|
5.19 |
7.02 |
-15.27 |
2 |
9 |
0 |
106 |
573.69 |
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)
|
1.03 |
4.16 |
-56.43 |
3 |
4 |
1 |
61 |
248.35 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
1.03 |
4.32 |
-87.77 |
4 |
4 |
2 |
62 |
249.358 |
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)
|
-0.50 |
5.56 |
-58.5 |
0 |
6 |
-1 |
83 |
249.246 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.50 |
5.96 |
-77.52 |
1 |
6 |
0 |
84 |
250.254 |
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)
|
0.12 |
3.74 |
-53.02 |
3 |
4 |
1 |
61 |
234.323 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
0.12 |
4.14 |
-91.05 |
4 |
4 |
2 |
62 |
235.331 |
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)
|
0.02 |
3.69 |
-56.59 |
3 |
4 |
1 |
61 |
234.323 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
0.02 |
4.09 |
-99.57 |
4 |
4 |
2 |
62 |
235.331 |
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)
|
0.02 |
3.68 |
-57.76 |
3 |
4 |
1 |
61 |
234.323 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
0.02 |
4.08 |
-98.14 |
4 |
4 |
2 |
62 |
235.331 |
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)
|
1.32 |
5.75 |
-10.16 |
1 |
4 |
0 |
45 |
267.332 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.32 |
6.15 |
-37.81 |
2 |
4 |
1 |
46 |
268.34 |
2 |
↓
|
|