|
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)
|
3.84 |
16.39 |
-45.7 |
1 |
9 |
1 |
110 |
485.568 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.84 |
16.02 |
-11.57 |
0 |
9 |
0 |
109 |
484.56 |
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)
|
3.84 |
15.01 |
-41.78 |
1 |
9 |
1 |
110 |
485.568 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.84 |
15.4 |
-12.96 |
0 |
9 |
0 |
109 |
484.56 |
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)
|
3.84 |
15.41 |
-43.98 |
1 |
9 |
1 |
110 |
485.568 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.84 |
15.37 |
-11.91 |
0 |
9 |
0 |
109 |
484.56 |
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)
|
3.84 |
16.23 |
-44.17 |
1 |
9 |
1 |
110 |
485.568 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.84 |
16.12 |
-13.16 |
0 |
9 |
0 |
109 |
484.56 |
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)
|
3.81 |
14.72 |
-37.82 |
2 |
8 |
1 |
85 |
485.612 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.81 |
14.08 |
-42.02 |
0 |
8 |
-1 |
86 |
483.596 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
3.81 |
14.27 |
-37.82 |
1 |
8 |
0 |
87 |
484.604 |
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)
|
3.81 |
13.59 |
-34.24 |
2 |
8 |
1 |
85 |
485.612 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.81 |
13.38 |
-43.2 |
0 |
8 |
-1 |
86 |
483.596 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
3.81 |
13.05 |
-36.23 |
1 |
8 |
0 |
87 |
484.604 |
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)
|
3.81 |
13.7 |
-36.13 |
2 |
8 |
1 |
85 |
485.612 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.81 |
13.47 |
-42.87 |
0 |
8 |
-1 |
86 |
483.596 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
3.81 |
13.27 |
-35.96 |
1 |
8 |
0 |
87 |
484.604 |
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)
|
3.81 |
14.68 |
-36.86 |
2 |
8 |
1 |
85 |
485.612 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.81 |
14.06 |
-42.3 |
0 |
8 |
-1 |
86 |
483.596 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
3.81 |
14.22 |
-38.37 |
1 |
8 |
0 |
87 |
484.604 |
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)
|
0.54 |
11.76 |
-51.66 |
2 |
8 |
0 |
104 |
409.49 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
0.54 |
11.48 |
-47.21 |
1 |
8 |
-1 |
103 |
408.482 |
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)
|
0.54 |
10.56 |
-49.25 |
2 |
8 |
0 |
104 |
409.49 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
0.54 |
10.83 |
-47.81 |
1 |
8 |
-1 |
103 |
408.482 |
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)
|
0.54 |
10.77 |
-49.21 |
2 |
8 |
0 |
104 |
409.49 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
0.54 |
10.8 |
-47.62 |
1 |
8 |
-1 |
103 |
408.482 |
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)
|
0.54 |
11.67 |
-51.62 |
2 |
8 |
0 |
104 |
409.49 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
0.54 |
11.48 |
-47.2 |
1 |
8 |
-1 |
103 |
408.482 |
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)
|
3.13 |
12.43 |
-33.43 |
2 |
7 |
1 |
67 |
449.623 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.13 |
12.1 |
-7.03 |
1 |
7 |
0 |
66 |
448.615 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
3.13 |
14.44 |
-87.89 |
3 |
7 |
2 |
68 |
450.631 |
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)
|
3.13 |
11.22 |
-31.15 |
2 |
7 |
1 |
67 |
449.623 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.13 |
11.53 |
-7.39 |
1 |
7 |
0 |
66 |
448.615 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
3.13 |
13.23 |
-87.71 |
3 |
7 |
2 |
68 |
450.631 |
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)
|
3.13 |
11.3 |
-31.82 |
2 |
7 |
1 |
67 |
449.623 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.13 |
11.49 |
-7.25 |
1 |
7 |
0 |
66 |
448.615 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
3.13 |
13.4 |
-86.43 |
3 |
7 |
2 |
68 |
450.631 |
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)
|
3.13 |
12.36 |
-33.2 |
2 |
7 |
1 |
67 |
449.623 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.13 |
12.2 |
-7.18 |
1 |
7 |
0 |
66 |
448.615 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
3.13 |
14.37 |
-88.92 |
3 |
7 |
2 |
68 |
450.631 |
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)
|
3.94 |
15 |
-38.73 |
1 |
7 |
1 |
73 |
470.597 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.94 |
14.63 |
-10.18 |
0 |
7 |
0 |
72 |
469.589 |
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)
|
3.94 |
13.61 |
-35.11 |
1 |
7 |
1 |
73 |
470.597 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.94 |
13.99 |
-11.37 |
0 |
7 |
0 |
72 |
469.589 |
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)
|
3.94 |
14.01 |
-37 |
1 |
7 |
1 |
73 |
470.597 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.94 |
13.98 |
-10.48 |
0 |
7 |
0 |
72 |
469.589 |
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)
|
3.94 |
14.83 |
-37.52 |
1 |
7 |
1 |
73 |
470.597 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.94 |
14.73 |
-11.43 |
0 |
7 |
0 |
72 |
469.589 |
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)
|
3.72 |
15.83 |
-36.44 |
1 |
10 |
0 |
124 |
499.575 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
3.72 |
15.48 |
-33.84 |
0 |
10 |
-1 |
123 |
498.567 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
3.72 |
16.27 |
-45.58 |
2 |
10 |
1 |
122 |
500.583 |
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)
|
3.72 |
14.39 |
-33.89 |
1 |
10 |
0 |
124 |
499.575 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
3.72 |
14.76 |
-35.15 |
0 |
10 |
-1 |
123 |
498.567 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
3.72 |
14.93 |
-42.48 |
2 |
10 |
1 |
122 |
500.583 |
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)
|
3.72 |
14.82 |
-34.5 |
1 |
10 |
0 |
124 |
499.575 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
3.72 |
14.84 |
-34.43 |
0 |
10 |
-1 |
123 |
498.567 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
3.72 |
15.27 |
-44.2 |
2 |
10 |
1 |
122 |
500.583 |
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)
|
3.72 |
15.62 |
-36.4 |
1 |
10 |
0 |
124 |
499.575 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
3.72 |
15.52 |
-34.28 |
0 |
10 |
-1 |
123 |
498.567 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
3.72 |
16.03 |
-44.46 |
2 |
10 |
1 |
122 |
500.583 |
6 |
↓
|
|