|
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)
|
3.03 |
6.17 |
-42.27 |
3 |
3 |
1 |
40 |
303.47 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.03 |
7.48 |
-25.87 |
3 |
3 |
1 |
40 |
303.47 |
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)
|
3.06 |
5.99 |
-42.96 |
3 |
3 |
1 |
40 |
303.47 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.06 |
7.23 |
-33.34 |
3 |
3 |
1 |
40 |
303.47 |
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)
|
3.08 |
5.99 |
-46.26 |
3 |
3 |
1 |
40 |
303.47 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.08 |
7.7 |
-29.96 |
3 |
3 |
1 |
40 |
303.47 |
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)
|
3.13 |
7.1 |
-43.43 |
3 |
3 |
1 |
34 |
316.513 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.13 |
8.78 |
-27.64 |
3 |
3 |
1 |
34 |
316.513 |
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)
|
2.57 |
3.99 |
-48.47 |
4 |
4 |
1 |
60 |
319.469 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.57 |
5.33 |
-30.25 |
4 |
4 |
1 |
60 |
319.469 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.57 |
6.2 |
-37.47 |
3 |
4 |
0 |
63 |
318.461 |
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)
|
2.36 |
3.83 |
-48.94 |
4 |
4 |
1 |
60 |
319.469 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.36 |
5.07 |
-37.84 |
4 |
4 |
1 |
60 |
319.469 |
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)
|
2.36 |
3.83 |
-46.51 |
4 |
4 |
1 |
60 |
319.469 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.36 |
5.07 |
-37.73 |
4 |
4 |
1 |
60 |
319.469 |
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)
|
3.00 |
3.3 |
-49.95 |
4 |
4 |
1 |
60 |
319.469 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.00 |
4.87 |
-32.53 |
4 |
4 |
1 |
60 |
319.469 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.00 |
5.59 |
-36.14 |
3 |
4 |
0 |
63 |
318.461 |
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)
|
4.08 |
8.95 |
-34.33 |
1 |
3 |
1 |
23 |
304.454 |
4 |
↓
|
|
|
|
|
|