|
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 |
9.35 |
-33.69 |
1 |
3 |
1 |
34 |
261.389 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.94 |
7.48 |
-7.3 |
0 |
3 |
0 |
33 |
260.381 |
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)
|
1.94 |
8.95 |
-38.96 |
1 |
3 |
1 |
34 |
261.389 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.94 |
6.75 |
-7.41 |
0 |
3 |
0 |
33 |
260.381 |
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)
|
1.94 |
8.95 |
-40.83 |
1 |
3 |
1 |
34 |
261.389 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.94 |
6.86 |
-7.73 |
0 |
3 |
0 |
33 |
260.381 |
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)
|
1.94 |
9.17 |
-41.2 |
1 |
3 |
1 |
34 |
261.389 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.94 |
7.07 |
-7.8 |
0 |
3 |
0 |
33 |
260.381 |
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)
|
2.62 |
9.82 |
-41.61 |
1 |
3 |
1 |
34 |
275.416 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.62 |
7.66 |
-7.8 |
0 |
3 |
0 |
33 |
274.408 |
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)
|
2.62 |
9.59 |
-41.83 |
1 |
3 |
1 |
34 |
275.416 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.62 |
7.47 |
-9.45 |
0 |
3 |
0 |
33 |
274.408 |
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)
|
2.62 |
9.61 |
-39.67 |
1 |
3 |
1 |
34 |
275.416 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.62 |
7.4 |
-7.55 |
0 |
3 |
0 |
33 |
274.408 |
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)
|
2.62 |
9.81 |
-41.7 |
1 |
3 |
1 |
34 |
275.416 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.62 |
7.71 |
-7.67 |
0 |
3 |
0 |
33 |
274.408 |
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)
|
3.18 |
10.75 |
-34.15 |
1 |
3 |
1 |
34 |
289.443 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
3.18 |
8.88 |
-7.27 |
0 |
3 |
0 |
33 |
288.435 |
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)
|
3.18 |
10.34 |
-39.58 |
1 |
3 |
1 |
34 |
289.443 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
3.18 |
8.14 |
-7.27 |
0 |
3 |
0 |
33 |
288.435 |
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)
|
3.18 |
10.35 |
-39.85 |
1 |
3 |
1 |
34 |
289.443 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
3.18 |
8.23 |
-7.77 |
0 |
3 |
0 |
33 |
288.435 |
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)
|
3.18 |
10.76 |
-35.95 |
1 |
3 |
1 |
34 |
289.443 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
3.18 |
8.89 |
-8.75 |
0 |
3 |
0 |
33 |
288.435 |
7 |
↓
|
|