|
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)
|
2.28 |
6.98 |
-41.65 |
3 |
2 |
1 |
31 |
217.336 |
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)
|
2.28 |
7.05 |
-42.61 |
3 |
2 |
1 |
31 |
217.336 |
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)
|
2.78 |
6.03 |
-4.87 |
1 |
2 |
0 |
23 |
217.312 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.78 |
6.76 |
-30.2 |
2 |
2 |
1 |
25 |
218.32 |
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)
|
2.78 |
6.25 |
-4.49 |
1 |
2 |
0 |
23 |
217.312 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.78 |
7.03 |
-30.45 |
2 |
2 |
1 |
25 |
218.32 |
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)
|
3.19 |
8.73 |
-33.77 |
2 |
2 |
1 |
20 |
231.363 |
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)
|
3.19 |
8.19 |
-37.66 |
2 |
2 |
1 |
20 |
231.363 |
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)
|
3.57 |
9.57 |
-31.92 |
2 |
2 |
1 |
20 |
245.39 |
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)
|
3.57 |
9.18 |
-35.61 |
2 |
2 |
1 |
20 |
245.39 |
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)
|
4.07 |
10.27 |
-32.96 |
2 |
2 |
1 |
20 |
259.417 |
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)
|
4.07 |
9.77 |
-36.39 |
2 |
2 |
1 |
20 |
259.417 |
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)
|
2.61 |
7.47 |
-37.71 |
3 |
2 |
1 |
31 |
231.363 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.61 |
7.38 |
-100.35 |
4 |
2 |
2 |
32 |
232.371 |
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)
|
2.61 |
7.14 |
-35.58 |
3 |
2 |
1 |
31 |
231.363 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.61 |
7.72 |
-113.5 |
4 |
2 |
2 |
32 |
232.371 |
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)
|
3.52 |
9.1 |
-33.37 |
2 |
2 |
1 |
20 |
245.39 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.52 |
8.26 |
-100.74 |
3 |
2 |
2 |
21 |
246.398 |
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)
|
3.52 |
9.03 |
-36.1 |
2 |
2 |
1 |
20 |
245.39 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.52 |
7.88 |
-103.94 |
3 |
2 |
2 |
21 |
246.398 |
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)
|
3.90 |
9.84 |
-34.37 |
2 |
2 |
1 |
20 |
259.417 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
3.90 |
9.9 |
-101.6 |
3 |
2 |
2 |
21 |
260.425 |
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)
|
3.90 |
9.87 |
-31.59 |
2 |
2 |
1 |
20 |
259.417 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
3.90 |
9.8 |
-94.59 |
3 |
2 |
2 |
21 |
260.425 |
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)
|
4.40 |
10.6 |
-34.94 |
2 |
2 |
1 |
20 |
273.444 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
4.40 |
10.66 |
-103.06 |
3 |
2 |
2 |
21 |
274.452 |
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)
|
4.40 |
10.62 |
-31.96 |
2 |
2 |
1 |
20 |
273.444 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
4.40 |
10.54 |
-95.77 |
3 |
2 |
2 |
21 |
274.452 |
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)
|
2.71 |
7.65 |
-41.59 |
3 |
2 |
1 |
31 |
231.363 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.71 |
7.58 |
-104.28 |
4 |
2 |
2 |
32 |
232.371 |
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)
|
2.71 |
7.72 |
-42.58 |
3 |
2 |
1 |
31 |
231.363 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.71 |
8.07 |
-121.52 |
4 |
2 |
2 |
32 |
232.371 |
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)
|
3.62 |
9.41 |
-33.81 |
2 |
2 |
1 |
20 |
245.39 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.62 |
9.22 |
-99.06 |
3 |
2 |
2 |
21 |
246.398 |
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)
|
3.62 |
8.85 |
-37.67 |
2 |
2 |
1 |
20 |
245.39 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.62 |
9.36 |
-113.26 |
3 |
2 |
2 |
21 |
246.398 |
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)
|
3.99 |
10.17 |
-32.56 |
2 |
2 |
1 |
20 |
259.417 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
3.99 |
10.02 |
-98.24 |
3 |
2 |
2 |
21 |
260.425 |
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)
|
3.99 |
9.68 |
-35.85 |
2 |
2 |
1 |
20 |
259.417 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
3.99 |
10.22 |
-112.39 |
3 |
2 |
2 |
21 |
260.425 |
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)
|
4.50 |
10.94 |
-33.01 |
2 |
2 |
1 |
20 |
273.444 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
4.50 |
10.78 |
-99.5 |
3 |
2 |
2 |
21 |
274.452 |
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)
|
4.50 |
10.43 |
-36.34 |
2 |
2 |
1 |
20 |
273.444 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
4.50 |
10.98 |
-114.43 |
3 |
2 |
2 |
21 |
274.452 |
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)
|
3.38 |
6.76 |
-9.11 |
1 |
3 |
0 |
39 |
269.392 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.38 |
7.85 |
-33.27 |
2 |
3 |
1 |
40 |
270.4 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.38 |
7.99 |
-46.63 |
2 |
3 |
1 |
44 |
270.4 |
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)
|
3.38 |
6.18 |
-8.56 |
1 |
3 |
0 |
39 |
269.392 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.38 |
7.48 |
-50.51 |
2 |
3 |
1 |
44 |
270.4 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.38 |
7.81 |
-37.31 |
2 |
3 |
1 |
40 |
270.4 |
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 |
6.65 |
-6.49 |
2 |
3 |
0 |
53 |
255.365 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
3.00 |
6.94 |
-45.54 |
3 |
3 |
1 |
55 |
256.373 |
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)
|
3.00 |
6.65 |
-9.45 |
2 |
3 |
0 |
53 |
255.365 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
3.00 |
6.94 |
-51.13 |
3 |
3 |
1 |
55 |
256.373 |
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)
|
3.75 |
8.4 |
-7.51 |
1 |
3 |
0 |
39 |
283.419 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
3.75 |
9.1 |
-34.31 |
2 |
3 |
1 |
40 |
284.427 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
3.75 |
9.21 |
-38.07 |
2 |
3 |
1 |
44 |
284.427 |
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)
|
3.75 |
8.14 |
-4.66 |
1 |
3 |
0 |
39 |
283.419 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
3.75 |
9.05 |
-34.54 |
2 |
3 |
1 |
44 |
284.427 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
3.75 |
9.21 |
-35.71 |
2 |
3 |
1 |
40 |
284.427 |
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)
|
2.51 |
7.47 |
-36.13 |
3 |
2 |
1 |
31 |
231.363 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.51 |
7.78 |
-121.17 |
4 |
2 |
2 |
32 |
232.371 |
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)
|
2.51 |
7.56 |
-41.6 |
3 |
2 |
1 |
31 |
231.363 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.51 |
7.52 |
-104.4 |
4 |
2 |
2 |
32 |
232.371 |
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)
|
3.42 |
8.66 |
-40.43 |
2 |
2 |
1 |
20 |
245.39 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.42 |
8.91 |
-106.17 |
3 |
2 |
2 |
21 |
246.398 |
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)
|
3.42 |
8.76 |
-41.1 |
2 |
2 |
1 |
20 |
245.39 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.42 |
9.18 |
-106.23 |
3 |
2 |
2 |
21 |
246.398 |
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)
|
3.80 |
9.85 |
-30.84 |
2 |
2 |
1 |
20 |
259.417 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
3.80 |
10.11 |
-112.27 |
3 |
2 |
2 |
21 |
260.425 |
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)
|
3.80 |
9.99 |
-34.3 |
2 |
2 |
1 |
20 |
259.417 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
3.80 |
9.93 |
-98.6 |
3 |
2 |
2 |
21 |
260.425 |
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)
|
4.30 |
10.61 |
-31.24 |
2 |
2 |
1 |
20 |
273.444 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
4.30 |
10.89 |
-114.29 |
3 |
2 |
2 |
21 |
274.452 |
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)
|
4.30 |
10.74 |
-34.77 |
2 |
2 |
1 |
20 |
273.444 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
4.30 |
10.69 |
-99.97 |
3 |
2 |
2 |
21 |
274.452 |
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)
|
3.47 |
7.05 |
-4.57 |
1 |
3 |
0 |
39 |
269.392 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.47 |
8.14 |
-35.79 |
2 |
3 |
1 |
40 |
270.4 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.47 |
8.22 |
-48.98 |
2 |
3 |
1 |
44 |
270.4 |
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)
|
3.47 |
7.26 |
-8.42 |
1 |
3 |
0 |
39 |
269.392 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.47 |
8.12 |
-36.9 |
2 |
3 |
1 |
40 |
270.4 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.47 |
8.42 |
-49.05 |
2 |
3 |
1 |
44 |
270.4 |
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)
|
3.10 |
7.33 |
-9.38 |
2 |
3 |
0 |
53 |
255.365 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
3.10 |
7.59 |
-53.72 |
3 |
3 |
1 |
55 |
256.373 |
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)
|
3.10 |
7.05 |
-9.13 |
2 |
3 |
0 |
53 |
255.365 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
3.10 |
7.42 |
-53.52 |
3 |
3 |
1 |
55 |
256.373 |
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)
|
3.85 |
8.09 |
-8.64 |
1 |
3 |
0 |
39 |
283.419 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
3.85 |
9.78 |
-33 |
2 |
3 |
1 |
40 |
284.427 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
3.85 |
9.27 |
-46.44 |
2 |
3 |
1 |
44 |
284.427 |
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)
|
3.85 |
8.02 |
-5.01 |
1 |
3 |
0 |
39 |
283.419 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
3.85 |
8.9 |
-37.67 |
2 |
3 |
1 |
40 |
284.427 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
3.85 |
9.21 |
-40.5 |
2 |
3 |
1 |
44 |
284.427 |
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)
|
3.05 |
6.62 |
-9.34 |
1 |
3 |
0 |
39 |
255.365 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.05 |
7.28 |
-17.65 |
2 |
3 |
0 |
40 |
256.373 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.05 |
7.82 |
-48.27 |
2 |
3 |
1 |
44 |
256.373 |
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)
|
3.05 |
6.42 |
-5.11 |
1 |
3 |
0 |
39 |
255.365 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.05 |
8.35 |
-30.61 |
2 |
3 |
1 |
40 |
256.373 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.05 |
7.72 |
-43.38 |
2 |
3 |
1 |
44 |
256.373 |
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)
|
3.72 |
8.4 |
-7.7 |
1 |
3 |
0 |
39 |
283.419 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
3.72 |
8.97 |
-47.71 |
2 |
3 |
1 |
44 |
284.427 |
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 |
7.97 |
-4.11 |
1 |
3 |
0 |
39 |
283.419 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
3.72 |
8.54 |
-48.21 |
2 |
3 |
1 |
44 |
284.427 |
5 |
↓
|
|