|
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)
|
1.31 |
4.89 |
-41.32 |
2 |
4 |
1 |
42 |
213.33 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.31 |
2.66 |
-7 |
1 |
4 |
0 |
41 |
212.322 |
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)
|
1.31 |
4.89 |
-41.35 |
2 |
4 |
1 |
42 |
213.33 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.31 |
2.66 |
-6.98 |
1 |
4 |
0 |
41 |
212.322 |
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)
|
0.93 |
4.23 |
-42.54 |
2 |
4 |
1 |
42 |
199.303 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.93 |
1.86 |
-7.71 |
1 |
4 |
0 |
41 |
198.295 |
2 |
↓
|
|
|
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)
|
0.93 |
4.23 |
-42.53 |
2 |
4 |
1 |
42 |
199.303 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.93 |
1.86 |
-7.72 |
1 |
4 |
0 |
41 |
198.295 |
2 |
↓
|
|
|
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)
|
0.34 |
2.01 |
-47.74 |
3 |
4 |
1 |
54 |
185.276 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.34 |
0.67 |
-7.68 |
2 |
4 |
0 |
50 |
184.268 |
2 |
↓
|
|
|
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)
|
0.34 |
2.01 |
-47.73 |
3 |
4 |
1 |
54 |
185.276 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.34 |
0.67 |
-7 |
2 |
4 |
0 |
50 |
184.268 |
2 |
↓
|
|
|
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)
|
0.58 |
3.48 |
-45.77 |
2 |
4 |
1 |
46 |
199.303 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.58 |
2.15 |
-8.35 |
1 |
4 |
0 |
41 |
198.295 |
2 |
↓
|
|
|
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)
|
0.58 |
3.49 |
-45.36 |
2 |
4 |
1 |
46 |
199.303 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.58 |
2.16 |
-7.47 |
1 |
4 |
0 |
41 |
198.295 |
2 |
↓
|
|
|
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)
|
0.96 |
4.49 |
-42.29 |
2 |
4 |
1 |
46 |
213.33 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.96 |
3.15 |
-6.99 |
1 |
4 |
0 |
41 |
212.322 |
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)
|
0.96 |
4.49 |
-42.8 |
2 |
4 |
1 |
46 |
213.33 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.96 |
3.15 |
-7.92 |
1 |
4 |
0 |
41 |
212.322 |
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)
|
1.46 |
5.25 |
-42.41 |
2 |
4 |
1 |
46 |
227.357 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.46 |
3.91 |
-6.62 |
1 |
4 |
0 |
41 |
226.349 |
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)
|
1.46 |
5.25 |
-42.83 |
2 |
4 |
1 |
46 |
227.357 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.46 |
3.91 |
-7.61 |
1 |
4 |
0 |
41 |
226.349 |
4 |
↓
|
|