|
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)
|
0.55 |
7.05 |
-48.12 |
3 |
6 |
1 |
82 |
327.408 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
0.55 |
4.76 |
-20.16 |
2 |
6 |
0 |
81 |
326.4 |
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)
|
1.80 |
10.13 |
-47 |
2 |
6 |
1 |
68 |
369.489 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
1.80 |
7.84 |
-18.96 |
1 |
6 |
0 |
67 |
368.481 |
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)
|
1.99 |
10.55 |
-92.84 |
4 |
6 |
2 |
67 |
343.475 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
1.99 |
8.26 |
-50.93 |
3 |
6 |
1 |
65 |
342.467 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
2.44 |
8.54 |
-77.79 |
3 |
6 |
1 |
70 |
342.467 |
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)
|
2.10 |
7.45 |
-44.81 |
4 |
6 |
1 |
82 |
343.451 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
2.10 |
5.15 |
-13.86 |
3 |
6 |
0 |
81 |
342.443 |
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)
|
0.83 |
6.81 |
-50.71 |
4 |
7 |
1 |
91 |
342.423 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
0.83 |
4.52 |
-18.04 |
3 |
7 |
0 |
90 |
341.415 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.29 |
4.81 |
-54.69 |
3 |
7 |
0 |
94 |
341.415 |
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)
|
1.56 |
10.12 |
-47.57 |
2 |
6 |
1 |
68 |
369.489 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.56 |
7.83 |
-20.25 |
1 |
6 |
0 |
67 |
368.481 |
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)
|
1.56 |
10.12 |
-47.6 |
2 |
6 |
1 |
68 |
369.489 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.56 |
7.83 |
-20.24 |
1 |
6 |
0 |
67 |
368.481 |
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 |
10.38 |
-47.71 |
2 |
6 |
1 |
68 |
383.516 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.00 |
8.09 |
-20 |
1 |
6 |
0 |
67 |
382.508 |
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)
|
1.23 |
9.1 |
-47.97 |
2 |
6 |
1 |
68 |
355.462 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.23 |
6.82 |
-20.31 |
1 |
6 |
0 |
67 |
354.454 |
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)
|
2.43 |
11.1 |
-47.23 |
2 |
6 |
1 |
68 |
397.543 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.43 |
8.81 |
-19.63 |
1 |
6 |
0 |
67 |
396.535 |
7 |
↓
|
|