|
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)
|
3.07 |
7.6 |
-28.28 |
3 |
3 |
1 |
45 |
266.727 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
3.07 |
7.49 |
-6.66 |
2 |
3 |
0 |
44 |
265.719 |
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)
|
3.68 |
8.26 |
-27.95 |
3 |
3 |
1 |
45 |
280.754 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
3.68 |
8.16 |
-6.21 |
2 |
3 |
0 |
44 |
279.746 |
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)
|
3.68 |
8.27 |
-28.36 |
3 |
3 |
1 |
45 |
280.754 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
3.68 |
8.16 |
-6.44 |
2 |
3 |
0 |
44 |
279.746 |
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)
|
3.68 |
8.27 |
-28.45 |
3 |
3 |
1 |
45 |
280.754 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
3.68 |
8.16 |
-6.55 |
2 |
3 |
0 |
44 |
279.746 |
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)
|
3.68 |
8.26 |
-28.14 |
3 |
3 |
1 |
45 |
280.754 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
3.68 |
8.16 |
-6.19 |
2 |
3 |
0 |
44 |
279.746 |
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)
|
2.66 |
6.34 |
-5.48 |
3 |
3 |
0 |
55 |
213.284 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.66 |
6.47 |
-27.69 |
4 |
3 |
1 |
56 |
214.292 |
2 |
↓
|
|
|
Analogs
-
36935484
-
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)
|
2.68 |
6.31 |
-5.48 |
3 |
3 |
0 |
55 |
213.284 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.69 |
6.51 |
-27.56 |
4 |
3 |
1 |
56 |
214.292 |
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)
|
2.49 |
5.83 |
-5.4 |
3 |
3 |
0 |
55 |
235.237 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.49 |
5.94 |
-31.89 |
4 |
3 |
1 |
56 |
236.245 |
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)
|
3.10 |
6.5 |
-5.1 |
3 |
3 |
0 |
55 |
249.264 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
3.10 |
6.6 |
-31.72 |
4 |
3 |
1 |
56 |
250.272 |
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)
|
3.10 |
6.5 |
-5.28 |
3 |
3 |
0 |
55 |
249.264 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
3.10 |
6.61 |
-32.17 |
4 |
3 |
1 |
56 |
250.272 |
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)
|
3.10 |
6.54 |
-5.17 |
3 |
3 |
0 |
55 |
249.264 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
3.10 |
6.64 |
-32.06 |
4 |
3 |
1 |
56 |
250.272 |
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)
|
3.10 |
6.54 |
-5.08 |
3 |
3 |
0 |
55 |
249.264 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
3.10 |
6.63 |
-31.59 |
4 |
3 |
1 |
56 |
250.272 |
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)
|
2.56 |
7.2 |
-29.85 |
3 |
3 |
1 |
45 |
250.272 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.56 |
7.09 |
-6.3 |
2 |
3 |
0 |
44 |
249.264 |
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)
|
3.17 |
7.76 |
-5.96 |
2 |
3 |
0 |
44 |
263.291 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
3.17 |
7.86 |
-29.67 |
3 |
3 |
1 |
45 |
264.299 |
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)
|
3.17 |
7.76 |
-6.25 |
2 |
3 |
0 |
44 |
263.291 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
3.17 |
7.87 |
-30.07 |
3 |
3 |
1 |
45 |
264.299 |
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)
|
3.17 |
7.79 |
-6.11 |
2 |
3 |
0 |
44 |
263.291 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
3.17 |
7.9 |
-29.95 |
3 |
3 |
1 |
45 |
264.299 |
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)
|
3.17 |
7.79 |
-5.94 |
2 |
3 |
0 |
44 |
263.291 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
3.17 |
7.9 |
-29.57 |
3 |
3 |
1 |
45 |
264.299 |
2 |
↓
|
|