|
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)
|
2.18 |
8.51 |
-33.7 |
1 |
3 |
1 |
31 |
254.394 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.18 |
6.65 |
-6.11 |
0 |
3 |
0 |
30 |
253.386 |
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)
|
2.18 |
8.12 |
-37.95 |
1 |
3 |
1 |
31 |
254.394 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.18 |
5.95 |
-7.31 |
0 |
3 |
0 |
30 |
253.386 |
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)
|
2.18 |
8.33 |
-33.6 |
1 |
3 |
1 |
31 |
254.394 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.18 |
6.39 |
-7.04 |
0 |
3 |
0 |
30 |
253.386 |
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)
|
2.18 |
8.68 |
-36.69 |
1 |
3 |
1 |
31 |
254.394 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.18 |
6.58 |
-4.62 |
0 |
3 |
0 |
30 |
253.386 |
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)
|
2.87 |
9 |
-36.76 |
1 |
3 |
1 |
31 |
268.421 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.87 |
6.78 |
-4.92 |
0 |
3 |
0 |
30 |
267.413 |
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)
|
2.87 |
8.76 |
-40.01 |
1 |
3 |
1 |
31 |
268.421 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.87 |
6.56 |
-7.79 |
0 |
3 |
0 |
30 |
267.413 |
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)
|
2.87 |
8.79 |
-38.81 |
1 |
3 |
1 |
31 |
268.421 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.87 |
6.51 |
-7.02 |
0 |
3 |
0 |
30 |
267.413 |
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)
|
2.87 |
9.32 |
-37.12 |
1 |
3 |
1 |
31 |
268.421 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.87 |
7.22 |
-4.49 |
0 |
3 |
0 |
30 |
267.413 |
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)
|
3.43 |
9.91 |
-34.08 |
1 |
3 |
1 |
31 |
282.448 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.43 |
8.04 |
-6.07 |
0 |
3 |
0 |
30 |
281.44 |
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)
|
3.43 |
9.52 |
-38.6 |
1 |
3 |
1 |
31 |
282.448 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.43 |
7.35 |
-7.18 |
0 |
3 |
0 |
30 |
281.44 |
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)
|
3.43 |
9.54 |
-39.11 |
1 |
3 |
1 |
31 |
282.448 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.43 |
7.26 |
-6.96 |
0 |
3 |
0 |
30 |
281.44 |
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)
|
3.43 |
9.94 |
-34.44 |
1 |
3 |
1 |
31 |
282.448 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.43 |
8 |
-7.02 |
0 |
3 |
0 |
30 |
281.44 |
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)
|
3.51 |
9.91 |
-34.56 |
1 |
3 |
1 |
31 |
296.475 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.51 |
8.04 |
-5.79 |
0 |
3 |
0 |
30 |
295.467 |
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)
|
3.51 |
9.52 |
-38.95 |
1 |
3 |
1 |
31 |
296.475 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.51 |
7.35 |
-6.98 |
0 |
3 |
0 |
30 |
295.467 |
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)
|
3.51 |
9.55 |
-39.49 |
1 |
3 |
1 |
31 |
296.475 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.51 |
7.27 |
-6.88 |
0 |
3 |
0 |
30 |
295.467 |
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)
|
3.51 |
10.07 |
-37.99 |
1 |
3 |
1 |
31 |
296.475 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.51 |
7.98 |
-4.42 |
0 |
3 |
0 |
30 |
295.467 |
5 |
↓
|
|