|
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 |
4.85 |
-17.45 |
2 |
6 |
0 |
92 |
314.341 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.91 |
4.18 |
-53.96 |
1 |
6 |
-1 |
95 |
313.333 |
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 |
4.85 |
-17.44 |
2 |
6 |
0 |
92 |
314.341 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.91 |
4.18 |
-53.98 |
1 |
6 |
-1 |
95 |
313.333 |
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)
|
0.61 |
5.38 |
-45.73 |
3 |
7 |
1 |
97 |
344.391 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.06 |
4.69 |
-68.92 |
2 |
7 |
0 |
100 |
343.383 |
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)
|
0.61 |
5.37 |
-45.68 |
3 |
7 |
1 |
97 |
344.391 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.06 |
4.69 |
-68.91 |
2 |
7 |
0 |
100 |
343.383 |
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)
|
0.20 |
1.76 |
-17.2 |
3 |
6 |
0 |
106 |
272.26 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.66 |
1.12 |
-52.97 |
2 |
6 |
-1 |
109 |
271.252 |
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)
|
0.20 |
1.76 |
-17.2 |
3 |
6 |
0 |
106 |
272.26 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.66 |
1.12 |
-53 |
2 |
6 |
-1 |
109 |
271.252 |
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)
|
0.83 |
3.91 |
-17.96 |
2 |
7 |
0 |
101 |
344.367 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.29 |
3.24 |
-53.53 |
1 |
7 |
-1 |
104 |
343.359 |
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)
|
0.83 |
3.91 |
-17.97 |
2 |
7 |
0 |
101 |
344.367 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.29 |
3.24 |
-53.55 |
1 |
7 |
-1 |
104 |
343.359 |
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)
|
0.56 |
3.16 |
-18.75 |
2 |
7 |
0 |
101 |
330.34 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.02 |
2.5 |
-55.06 |
1 |
7 |
-1 |
104 |
329.332 |
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)
|
0.56 |
3.16 |
-18.68 |
2 |
7 |
0 |
101 |
330.34 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.02 |
2.5 |
-55 |
1 |
7 |
-1 |
104 |
329.332 |
5 |
↓
|
|