|
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)
|
1.68 |
7.15 |
-39.16 |
1 |
3 |
1 |
31 |
240.367 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.68 |
5.04 |
-5.07 |
0 |
3 |
0 |
30 |
239.359 |
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)
|
1.68 |
6.7 |
-38.99 |
1 |
3 |
1 |
31 |
240.367 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.68 |
4.69 |
-6.2 |
0 |
3 |
0 |
30 |
239.359 |
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)
|
1.68 |
6.92 |
-38.84 |
1 |
3 |
1 |
31 |
240.367 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.68 |
4.7 |
-4.72 |
0 |
3 |
0 |
30 |
239.359 |
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)
|
1.68 |
7.14 |
-39.24 |
1 |
3 |
1 |
31 |
240.367 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.68 |
4.91 |
-4.81 |
0 |
3 |
0 |
30 |
239.359 |
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)
|
2.36 |
7.79 |
-39.64 |
1 |
3 |
1 |
31 |
254.394 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.36 |
5.68 |
-4.99 |
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)
|
2.36 |
7.34 |
-39.35 |
1 |
3 |
1 |
31 |
254.394 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.36 |
5.25 |
-6.45 |
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)
|
2.36 |
7.35 |
-39.35 |
1 |
3 |
1 |
31 |
254.394 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.36 |
5.3 |
-6.07 |
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)
|
2.36 |
7.79 |
-39.64 |
1 |
3 |
1 |
31 |
254.394 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.36 |
5.55 |
-4.76 |
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)
|
2.92 |
8.54 |
-39.9 |
1 |
3 |
1 |
31 |
268.421 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.92 |
6.43 |
-5 |
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)
|
2.92 |
8.32 |
-40.38 |
1 |
3 |
1 |
31 |
268.421 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.92 |
6.17 |
-6.77 |
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)
|
2.92 |
8.31 |
-40.39 |
1 |
3 |
1 |
31 |
268.421 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.92 |
6.17 |
-6.78 |
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)
|
2.92 |
8.54 |
-39.93 |
1 |
3 |
1 |
31 |
268.421 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.92 |
6.3 |
-4.73 |
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)
|
3.00 |
8.53 |
-40.49 |
1 |
3 |
1 |
31 |
282.448 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.00 |
6.43 |
-4.89 |
0 |
3 |
0 |
30 |
281.44 |
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 |
8.11 |
-40.13 |
1 |
3 |
1 |
31 |
282.448 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.00 |
6 |
-6.31 |
0 |
3 |
0 |
30 |
281.44 |
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 |
8.12 |
-40.09 |
1 |
3 |
1 |
31 |
282.448 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.00 |
6.08 |
-6 |
0 |
3 |
0 |
30 |
281.44 |
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 |
8.53 |
-40.48 |
1 |
3 |
1 |
31 |
282.448 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.00 |
6.31 |
-4.63 |
0 |
3 |
0 |
30 |
281.44 |
4 |
↓
|
|