|
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)
|
2.59 |
12.18 |
-20.15 |
0 |
7 |
0 |
62 |
361.405 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.59 |
12.67 |
-40.23 |
1 |
7 |
1 |
63 |
362.413 |
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)
|
3.04 |
12.86 |
-20.18 |
0 |
7 |
0 |
62 |
375.432 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.04 |
13.36 |
-40.19 |
1 |
7 |
1 |
63 |
376.44 |
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)
|
2.75 |
12.26 |
-19.66 |
0 |
7 |
0 |
62 |
379.395 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.75 |
12.75 |
-40.98 |
1 |
7 |
1 |
63 |
380.403 |
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)
|
2.70 |
12.54 |
-21.37 |
0 |
7 |
0 |
62 |
379.395 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.70 |
13.03 |
-40.54 |
1 |
7 |
1 |
63 |
380.403 |
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)
|
3.24 |
12.71 |
-17.75 |
0 |
7 |
0 |
62 |
395.85 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.24 |
13.2 |
-39.36 |
1 |
7 |
1 |
63 |
396.858 |
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)
|
3.26 |
12.71 |
-19.13 |
0 |
7 |
0 |
62 |
395.85 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.26 |
13.2 |
-40.34 |
1 |
7 |
1 |
63 |
396.858 |
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)
|
2.84 |
12.31 |
-17.82 |
0 |
7 |
0 |
62 |
397.385 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.84 |
12.8 |
-41.19 |
1 |
7 |
1 |
63 |
398.393 |
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)
|
2.64 |
11.47 |
-20.43 |
0 |
8 |
0 |
71 |
391.431 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.64 |
11.96 |
-41.22 |
1 |
8 |
1 |
72 |
392.439 |
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)
|
3.02 |
12.4 |
-20.33 |
0 |
8 |
0 |
71 |
405.458 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
3.02 |
12.89 |
-41 |
1 |
8 |
1 |
72 |
406.466 |
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)
|
2.23 |
11.38 |
-22.05 |
0 |
9 |
0 |
80 |
421.457 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.23 |
11.87 |
-43.76 |
1 |
9 |
1 |
81 |
422.465 |
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)
|
2.63 |
11.12 |
-23.57 |
0 |
9 |
0 |
80 |
421.457 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.63 |
11.61 |
-42.19 |
1 |
9 |
1 |
81 |
422.465 |
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)
|
4.10 |
14.11 |
-19.77 |
0 |
7 |
0 |
62 |
403.486 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
4.10 |
14.59 |
-39.78 |
1 |
7 |
1 |
63 |
404.494 |
4 |
↓
|
|