|
Analogs
-
44513703
-
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)
|
2.94 |
9.34 |
-37.9 |
1 |
3 |
1 |
25 |
301.863 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.94 |
7.15 |
-9.09 |
0 |
3 |
0 |
24 |
300.855 |
4 |
↓
|
|
|
Analogs
-
44513703
-
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)
|
2.94 |
9.34 |
-37.89 |
1 |
3 |
1 |
25 |
301.863 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.94 |
7.15 |
-8.97 |
0 |
3 |
0 |
24 |
300.855 |
4 |
↓
|
|
|
Analogs
-
44513703
-
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)
|
2.94 |
9.36 |
-38.67 |
1 |
3 |
1 |
25 |
301.863 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.94 |
7.16 |
-9.09 |
0 |
3 |
0 |
24 |
300.855 |
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)
|
1.57 |
4.81 |
-45.14 |
3 |
4 |
1 |
51 |
361.329 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
1.57 |
7.01 |
-109.33 |
4 |
4 |
2 |
52 |
362.337 |
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)
|
0.90 |
4.68 |
-45.53 |
3 |
4 |
1 |
51 |
294.444 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
0.90 |
6.88 |
-107.24 |
4 |
4 |
2 |
52 |
295.452 |
6 |
↓
|
|
|
Analogs
-
50990246
-
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)
|
1.82 |
3.26 |
-43.99 |
4 |
4 |
1 |
60 |
296.46 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
1.82 |
5.2 |
-107.96 |
5 |
4 |
2 |
61 |
297.468 |
5 |
↓
|
|
|
Analogs
-
50990246
-
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)
|
1.82 |
3.25 |
-44.67 |
4 |
4 |
1 |
60 |
296.46 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
1.82 |
5.21 |
-107.97 |
5 |
4 |
2 |
61 |
297.468 |
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)
|
0.26 |
3.17 |
-46.07 |
3 |
4 |
1 |
51 |
268.406 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
0.26 |
5.37 |
-107.57 |
4 |
4 |
2 |
52 |
269.414 |
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)
|
1.06 |
3.8 |
-45.66 |
3 |
4 |
1 |
51 |
302.851 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
1.06 |
5.99 |
-109.2 |
4 |
4 |
2 |
52 |
303.859 |
4 |
↓
|
|
|
Analogs
-
51924615
-
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)
|
0.51 |
1.1 |
-45.31 |
4 |
4 |
1 |
60 |
254.379 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
0.51 |
3.27 |
-107.28 |
5 |
4 |
2 |
61 |
255.387 |
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)
|
1.07 |
1.91 |
-44.93 |
4 |
4 |
1 |
60 |
268.406 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
1.07 |
4.1 |
-107.3 |
5 |
4 |
2 |
61 |
269.414 |
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)
|
2.07 |
7.66 |
-64.01 |
2 |
5 |
0 |
74 |
310.419 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.07 |
5.5 |
-54.63 |
1 |
5 |
-1 |
72 |
309.411 |
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)
|
2.07 |
7.66 |
-63.91 |
2 |
5 |
0 |
74 |
310.419 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.07 |
5.5 |
-54.6 |
1 |
5 |
-1 |
72 |
309.411 |
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)
|
1.51 |
6.85 |
-64.73 |
2 |
5 |
0 |
74 |
296.392 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.51 |
4.69 |
-55.28 |
1 |
5 |
-1 |
72 |
295.384 |
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)
|
1.25 |
8.95 |
-65.67 |
1 |
5 |
0 |
65 |
310.419 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.25 |
6.77 |
-58.61 |
0 |
5 |
-1 |
64 |
309.411 |
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)
|
1.84 |
7.33 |
-64.18 |
2 |
5 |
0 |
74 |
310.419 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.84 |
5.16 |
-54.75 |
1 |
5 |
-1 |
72 |
309.411 |
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)
|
2.07 |
7.85 |
-47.64 |
2 |
5 |
0 |
74 |
310.419 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.07 |
6.06 |
-47.44 |
1 |
5 |
-1 |
72 |
309.411 |
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)
|
2.07 |
7.85 |
-47.67 |
2 |
5 |
0 |
74 |
310.419 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.07 |
6.06 |
-47.44 |
1 |
5 |
-1 |
72 |
309.411 |
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)
|
1.51 |
7.04 |
-48.25 |
2 |
5 |
0 |
74 |
296.392 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.51 |
5.25 |
-47.95 |
1 |
5 |
-1 |
72 |
295.384 |
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)
|
1.51 |
7.01 |
-47.78 |
2 |
5 |
0 |
74 |
296.392 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.51 |
5.22 |
-47.77 |
1 |
5 |
-1 |
72 |
295.384 |
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)
|
1.25 |
9.13 |
-47.99 |
1 |
5 |
0 |
65 |
310.419 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.25 |
7.32 |
-50.19 |
0 |
5 |
-1 |
64 |
309.411 |
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)
|
1.25 |
9.1 |
-47.87 |
1 |
5 |
0 |
65 |
310.419 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.25 |
7.29 |
-50.4 |
0 |
5 |
-1 |
64 |
309.411 |
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)
|
1.84 |
7.57 |
-44.08 |
2 |
5 |
0 |
74 |
310.419 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.84 |
6.06 |
-53.94 |
1 |
5 |
-1 |
72 |
309.411 |
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)
|
1.84 |
7.63 |
-44.03 |
2 |
5 |
0 |
74 |
310.419 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.84 |
6.05 |
-55.1 |
1 |
5 |
-1 |
72 |
309.411 |
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)
|
3.44 |
10.02 |
-40.52 |
2 |
5 |
1 |
54 |
400.996 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
3.44 |
9.22 |
-16.55 |
1 |
5 |
0 |
53 |
399.988 |
8 |
↓
|
|
|
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)
|
3.44 |
9.74 |
-41.78 |
2 |
5 |
1 |
54 |
400.996 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
3.44 |
7.7 |
-14.64 |
1 |
5 |
0 |
53 |
399.988 |
8 |
↓
|
|
|
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)
|
3.44 |
9.74 |
-43.33 |
2 |
5 |
1 |
54 |
400.996 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
3.44 |
7.7 |
-16.07 |
1 |
5 |
0 |
53 |
399.988 |
8 |
↓
|
|
|
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)
|
3.44 |
10.02 |
-38.87 |
2 |
5 |
1 |
54 |
400.996 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
3.44 |
9.22 |
-15.7 |
1 |
5 |
0 |
53 |
399.988 |
8 |
↓
|
|
|
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)
|
2.22 |
5.24 |
-50.6 |
2 |
6 |
1 |
71 |
394.97 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.22 |
3.07 |
-13.06 |
1 |
6 |
0 |
70 |
393.962 |
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)
|
2.22 |
5.04 |
-51.39 |
2 |
6 |
1 |
71 |
394.97 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.22 |
2.88 |
-13.18 |
1 |
6 |
0 |
70 |
393.962 |
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)
|
1.82 |
7.37 |
-98.48 |
4 |
4 |
2 |
52 |
331.913 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.82 |
5.18 |
-47.98 |
3 |
4 |
1 |
51 |
330.905 |
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)
|
1.02 |
6.74 |
-97.28 |
4 |
4 |
2 |
52 |
297.468 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.02 |
4.55 |
-48.81 |
3 |
4 |
1 |
51 |
296.46 |
6 |
↓
|
|
|
Analogs
-
7459700
-
-
7459695
-
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)
|
1.84 |
5.47 |
-96.78 |
5 |
4 |
2 |
61 |
297.468 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.84 |
3.29 |
-47.42 |
4 |
4 |
1 |
60 |
296.46 |
6 |
↓
|
|
|
Analogs
-
7459700
-
-
7459695
-
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)
|
1.84 |
5.47 |
-96.79 |
5 |
4 |
2 |
61 |
297.468 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.84 |
3.29 |
-47.42 |
4 |
4 |
1 |
60 |
296.46 |
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)
|
1.28 |
4.65 |
-96.99 |
5 |
4 |
2 |
61 |
283.441 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.28 |
2.48 |
-47.99 |
4 |
4 |
1 |
60 |
282.433 |
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)
|
2.00 |
8.62 |
-93.37 |
3 |
4 |
2 |
41 |
311.495 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
2.00 |
6.43 |
-44.93 |
2 |
4 |
1 |
40 |
310.487 |
7 |
↓
|
|
|
Analogs
-
7459700
-
-
7459695
-
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)
|
2.82 |
7.35 |
-92.8 |
4 |
4 |
2 |
50 |
311.495 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
2.82 |
5.17 |
-42.67 |
3 |
4 |
1 |
49 |
310.487 |
7 |
↓
|
|
|
Analogs
-
7459700
-
-
7459695
-
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)
|
2.82 |
7.35 |
-92.83 |
4 |
4 |
2 |
50 |
311.495 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
2.82 |
5.17 |
-42.66 |
3 |
4 |
1 |
49 |
310.487 |
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)
|
2.26 |
6.53 |
-93.06 |
4 |
4 |
2 |
50 |
297.468 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
2.26 |
4.36 |
-43.22 |
3 |
4 |
1 |
49 |
296.46 |
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)
|
2.76 |
5.15 |
-47.79 |
3 |
4 |
1 |
49 |
310.487 |
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)
|
2.76 |
5.15 |
-47.17 |
3 |
4 |
1 |
49 |
310.487 |
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)
|
1.94 |
7 |
-46.96 |
2 |
4 |
1 |
40 |
310.487 |
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)
|
1.94 |
6.4 |
-50.05 |
2 |
4 |
1 |
40 |
310.487 |
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)
|
2.20 |
4.9 |
-44.38 |
3 |
4 |
1 |
49 |
296.46 |
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)
|
2.20 |
4.31 |
-47.7 |
3 |
4 |
1 |
49 |
296.46 |
7 |
↓
|
|
|
Analogs
-
12915167
-
-
12915170
-
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)
|
1.95 |
4.13 |
-39.84 |
3 |
4 |
1 |
54 |
283.417 |
5 |
↓
|
|
|
Analogs
-
12915167
-
-
12915170
-
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)
|
1.95 |
4.13 |
-39.8 |
3 |
4 |
1 |
54 |
283.417 |
5 |
↓
|
|