|
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 |
10.57 |
-34.35 |
2 |
2 |
1 |
16 |
273.444 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.72 |
8.57 |
-1.59 |
1 |
2 |
0 |
15 |
272.436 |
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 |
9.67 |
-31.81 |
2 |
2 |
1 |
16 |
273.444 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.72 |
8.65 |
-1.29 |
1 |
2 |
0 |
15 |
272.436 |
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)
|
4.10 |
11.17 |
-35.15 |
2 |
2 |
1 |
16 |
287.471 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
4.10 |
9.47 |
-1.34 |
1 |
2 |
0 |
15 |
286.463 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
4.10 |
11.63 |
-107.45 |
3 |
2 |
2 |
21 |
288.479 |
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)
|
4.10 |
10.71 |
-29.94 |
2 |
2 |
1 |
16 |
287.471 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
4.10 |
8.64 |
-0.97 |
1 |
2 |
0 |
15 |
286.463 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
4.10 |
11.4 |
-112.8 |
3 |
2 |
2 |
21 |
288.479 |
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)
|
4.10 |
10.54 |
-31.96 |
2 |
2 |
1 |
16 |
287.471 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
4.10 |
9.48 |
-1.15 |
1 |
2 |
0 |
15 |
286.463 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
4.10 |
11.4 |
-111.38 |
3 |
2 |
2 |
21 |
288.479 |
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)
|
4.10 |
10.92 |
-30.26 |
2 |
2 |
1 |
16 |
287.471 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
4.10 |
9.24 |
-1.14 |
1 |
2 |
0 |
15 |
286.463 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
4.10 |
11.22 |
-108.09 |
3 |
2 |
2 |
21 |
288.479 |
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)
|
1.47 |
8.99 |
-117.78 |
4 |
2 |
2 |
32 |
260.425 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.47 |
6.93 |
-1.51 |
2 |
2 |
0 |
29 |
258.409 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.47 |
8.96 |
-34.05 |
3 |
2 |
1 |
30 |
259.417 |
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)
|
1.47 |
8.92 |
-122.33 |
4 |
2 |
2 |
32 |
260.425 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.47 |
7.18 |
-1.53 |
2 |
2 |
0 |
29 |
258.409 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.47 |
8.69 |
-31.37 |
3 |
2 |
1 |
30 |
259.417 |
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)
|
3.17 |
8.56 |
-32.51 |
2 |
2 |
1 |
25 |
260.401 |
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)
|
3.17 |
8.36 |
-31.04 |
2 |
2 |
1 |
25 |
260.401 |
4 |
↓
|
|