|
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)
|
1.26 |
3.91 |
-27.26 |
3 |
3 |
1 |
34 |
240.415 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.26 |
3.97 |
-35.45 |
3 |
3 |
1 |
34 |
240.415 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.26 |
6.14 |
-90.04 |
4 |
3 |
2 |
35 |
241.423 |
6 |
↓
|
|
|
Analogs
-
19486870
-
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)
|
0.76 |
3.56 |
-25.39 |
3 |
3 |
1 |
34 |
226.388 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
0.76 |
3.24 |
-34.78 |
3 |
3 |
1 |
34 |
226.388 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
0.76 |
5.81 |
-89.44 |
4 |
3 |
2 |
35 |
227.396 |
5 |
↓
|
|
|
Analogs
-
19486870
-
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)
|
1.05 |
3.53 |
-26.88 |
3 |
3 |
1 |
34 |
240.415 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.05 |
3.84 |
-33.35 |
3 |
3 |
1 |
34 |
240.415 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
1.05 |
6.33 |
-88.9 |
4 |
3 |
2 |
35 |
241.423 |
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)
|
0.38 |
2.36 |
-27.06 |
3 |
3 |
1 |
34 |
212.361 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
0.38 |
2.65 |
-36.05 |
3 |
3 |
1 |
34 |
212.361 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
0.38 |
4.76 |
-88.68 |
4 |
3 |
2 |
35 |
213.369 |
4 |
↓
|
|
|
Analogs
-
19486870
-
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)
|
0.88 |
3.36 |
-28.57 |
3 |
3 |
1 |
34 |
226.388 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
0.88 |
3.31 |
-35.36 |
3 |
3 |
1 |
34 |
226.388 |
5 |
↓
|
|
|
Analogs
-
19486870
-
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)
|
0.38 |
3.29 |
-103.36 |
4 |
3 |
2 |
35 |
213.369 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
0.38 |
2.56 |
-34.73 |
3 |
3 |
1 |
34 |
212.361 |
4 |
↓
|
|
|
Analogs
-
19486870
-
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)
|
0.68 |
3.82 |
-103.31 |
4 |
3 |
2 |
35 |
227.396 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
0.68 |
3.09 |
-33.12 |
3 |
3 |
1 |
34 |
226.388 |
4 |
↓
|
|
|
Analogs
-
19486870
-
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)
|
0.00 |
2.63 |
-103.08 |
4 |
3 |
2 |
35 |
199.342 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.00 |
1.9 |
-35.94 |
3 |
3 |
1 |
34 |
198.334 |
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)
|
1.76 |
4.65 |
-27.39 |
3 |
3 |
1 |
34 |
254.442 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
1.76 |
4.71 |
-35.38 |
3 |
3 |
1 |
34 |
254.442 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
1.76 |
6.89 |
-91.08 |
4 |
3 |
2 |
35 |
255.45 |
7 |
↓
|
|
|
Analogs
-
19486870
-
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)
|
1.26 |
3.92 |
-27.14 |
3 |
3 |
1 |
34 |
240.415 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.26 |
3.99 |
-34.87 |
3 |
3 |
1 |
34 |
240.415 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.26 |
6.56 |
-90.55 |
4 |
3 |
2 |
35 |
241.423 |
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)
|
1.55 |
4.29 |
-26.99 |
3 |
3 |
1 |
34 |
254.442 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.55 |
4.52 |
-33.28 |
3 |
3 |
1 |
34 |
254.442 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.55 |
4.65 |
-117.56 |
4 |
3 |
2 |
35 |
255.45 |
6 |
↓
|
|
|
Analogs
-
19486870
-
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)
|
0.88 |
3.5 |
-25.76 |
3 |
3 |
1 |
34 |
226.388 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
0.88 |
3.34 |
-36.08 |
3 |
3 |
1 |
34 |
226.388 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
0.88 |
5.49 |
-89.7 |
4 |
3 |
2 |
35 |
227.396 |
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)
|
-0.90 |
6.24 |
-50.88 |
2 |
4 |
0 |
57 |
226.32 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
-0.90 |
4.81 |
-32.03 |
2 |
4 |
0 |
60 |
226.32 |
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)
|
-1.11 |
6.03 |
-48.72 |
2 |
4 |
0 |
57 |
226.32 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
-1.11 |
4.62 |
-31.96 |
2 |
4 |
0 |
60 |
226.32 |
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)
|
-1.40 |
5.5 |
-51.06 |
2 |
4 |
0 |
57 |
212.293 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
-1.40 |
4.06 |
-32.16 |
2 |
4 |
0 |
60 |
212.293 |
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)
|
-1.78 |
4.84 |
-53.3 |
2 |
4 |
0 |
57 |
198.266 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
-1.78 |
3.24 |
-32.33 |
2 |
4 |
0 |
60 |
198.266 |
3 |
↓
|
|
|
Analogs
-
44686209
-
-
44686211
-
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)
|
-0.21 |
3.29 |
-38.53 |
2 |
4 |
1 |
40 |
226.344 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
-0.21 |
5.52 |
-101.03 |
3 |
4 |
2 |
41 |
227.352 |
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)
|
1.04 |
4.11 |
-35.47 |
2 |
2 |
1 |
20 |
179.287 |
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)
|
2.56 |
5.58 |
-33.87 |
2 |
2 |
1 |
20 |
209.357 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
2.56 |
7.87 |
-98.28 |
3 |
2 |
2 |
21 |
210.365 |
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)
|
0.16 |
1.61 |
-44.96 |
4 |
4 |
1 |
63 |
184.263 |
2 |
↓
|
|
|
|
|
Analogs
-
42742982
-
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 |
4.83 |
-37.31 |
2 |
6 |
1 |
63 |
284.38 |
6 |
↓
|
|