|
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)
|
1.49 |
7.76 |
-47.17 |
3 |
4 |
1 |
48 |
245.35 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.49 |
5.56 |
-8.36 |
2 |
4 |
0 |
47 |
244.342 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
1.49 |
8.25 |
-98.79 |
4 |
4 |
2 |
50 |
246.358 |
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)
|
1.57 |
7.58 |
-47.96 |
3 |
4 |
1 |
48 |
259.377 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.57 |
5.36 |
-8.62 |
2 |
4 |
0 |
47 |
258.369 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.57 |
8.02 |
-93.46 |
4 |
4 |
2 |
50 |
260.385 |
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)
|
2.15 |
8.18 |
-48.04 |
3 |
4 |
1 |
48 |
273.404 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.15 |
5.97 |
-8.28 |
2 |
4 |
0 |
47 |
272.396 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.15 |
8.47 |
-91.99 |
4 |
4 |
2 |
50 |
274.412 |
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)
|
2.65 |
8.96 |
-48.17 |
3 |
4 |
1 |
48 |
287.431 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.65 |
6.74 |
-7.99 |
2 |
4 |
0 |
47 |
286.423 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.65 |
9.25 |
-92.91 |
4 |
4 |
2 |
50 |
288.439 |
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)
|
2.63 |
8.6 |
-47.67 |
3 |
4 |
1 |
48 |
287.431 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.63 |
6.38 |
-7.96 |
2 |
4 |
0 |
47 |
286.423 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.63 |
9.06 |
-91.42 |
4 |
4 |
2 |
50 |
288.439 |
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)
|
1.82 |
7.94 |
-45.68 |
3 |
4 |
1 |
48 |
259.377 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.82 |
5.76 |
-7.93 |
2 |
4 |
0 |
47 |
258.369 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
1.82 |
8.43 |
-96.98 |
4 |
4 |
2 |
50 |
260.385 |
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)
|
1.82 |
8.1 |
-45.5 |
3 |
4 |
1 |
48 |
259.377 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.82 |
6.01 |
-8.9 |
2 |
4 |
0 |
47 |
258.369 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
1.82 |
8.58 |
-95.32 |
4 |
4 |
2 |
50 |
260.385 |
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)
|
1.90 |
7.96 |
-46.39 |
3 |
4 |
1 |
48 |
273.404 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.90 |
5.53 |
-9.71 |
2 |
4 |
0 |
47 |
272.396 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.90 |
8.4 |
-91.65 |
4 |
4 |
2 |
50 |
274.412 |
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)
|
1.90 |
7.63 |
-46.09 |
3 |
4 |
1 |
48 |
273.404 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.90 |
5.46 |
-8.31 |
2 |
4 |
0 |
47 |
272.396 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.90 |
8.07 |
-90.1 |
4 |
4 |
2 |
50 |
274.412 |
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)
|
2.48 |
8.52 |
-46.36 |
3 |
4 |
1 |
48 |
287.431 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.48 |
5.96 |
-9.42 |
2 |
4 |
0 |
47 |
286.423 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.48 |
8.87 |
-89.85 |
4 |
4 |
2 |
50 |
288.439 |
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)
|
2.48 |
8.23 |
-46.17 |
3 |
4 |
1 |
48 |
287.431 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.48 |
6.05 |
-8.02 |
2 |
4 |
0 |
47 |
286.423 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.48 |
8.57 |
-89.37 |
4 |
4 |
2 |
50 |
288.439 |
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)
|
1.85 |
8.17 |
-45.95 |
3 |
4 |
1 |
48 |
259.377 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.85 |
6.23 |
-7.77 |
2 |
4 |
0 |
47 |
258.369 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
1.85 |
8.65 |
-96.49 |
4 |
4 |
2 |
50 |
260.385 |
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)
|
1.85 |
8.16 |
-45.95 |
3 |
4 |
1 |
48 |
259.377 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.85 |
6.23 |
-7.77 |
2 |
4 |
0 |
47 |
258.369 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
1.85 |
8.64 |
-96.58 |
4 |
4 |
2 |
50 |
260.385 |
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)
|
1.94 |
7.89 |
-46.51 |
3 |
4 |
1 |
48 |
273.404 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.94 |
5.98 |
-8.49 |
2 |
4 |
0 |
47 |
272.396 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.94 |
8.33 |
-89.91 |
4 |
4 |
2 |
50 |
274.412 |
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)
|
1.94 |
7.92 |
-46.73 |
3 |
4 |
1 |
48 |
273.404 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.94 |
6.03 |
-8.43 |
2 |
4 |
0 |
47 |
272.396 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.94 |
8.35 |
-90.18 |
4 |
4 |
2 |
50 |
274.412 |
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 |
8.5 |
-46.78 |
3 |
4 |
1 |
48 |
287.431 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.51 |
6.54 |
-8.12 |
2 |
4 |
0 |
47 |
286.423 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.51 |
8.93 |
-89.1 |
4 |
4 |
2 |
50 |
288.439 |
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)
|
2.51 |
8.64 |
-42.65 |
3 |
4 |
1 |
48 |
287.431 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.51 |
6.28 |
-9.51 |
2 |
4 |
0 |
47 |
286.423 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.51 |
8.95 |
-88.73 |
4 |
4 |
2 |
50 |
288.439 |
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)
|
-0.13 |
15.09 |
-95.42 |
3 |
6 |
2 |
66 |
360.502 |
9 |
↓
|
Hi
High (pH 8-9.5)
|
-0.13 |
12.89 |
-30.09 |
2 |
6 |
1 |
64 |
359.494 |
9 |
↓
|
|
|
Analogs
-
40150973
-
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)
|
-1.57 |
12.58 |
-95.44 |
3 |
6 |
2 |
66 |
318.421 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
-1.57 |
10.38 |
-30.46 |
2 |
6 |
1 |
64 |
317.413 |
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)
|
1.97 |
8.57 |
-52.23 |
2 |
5 |
0 |
57 |
287.387 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.15 |
7.68 |
-9.07 |
1 |
5 |
0 |
53 |
286.379 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.15 |
9.9 |
-44.66 |
2 |
5 |
1 |
55 |
287.387 |
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)
|
2.87 |
9.71 |
-40.56 |
3 |
4 |
1 |
48 |
279.795 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.87 |
7.49 |
-6.89 |
2 |
4 |
0 |
47 |
278.787 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.87 |
10.18 |
-90.34 |
4 |
4 |
2 |
50 |
280.803 |
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)
|
2.38 |
9.46 |
-50.33 |
3 |
4 |
1 |
48 |
263.34 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.38 |
7.25 |
-7.9 |
2 |
4 |
0 |
47 |
262.332 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.38 |
9.93 |
-100.52 |
4 |
4 |
2 |
50 |
264.348 |
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)
|
2.66 |
10.05 |
-46.55 |
3 |
4 |
1 |
48 |
259.377 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.66 |
7.85 |
-7.97 |
2 |
4 |
0 |
47 |
258.369 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.66 |
10.52 |
-94.21 |
4 |
4 |
2 |
50 |
260.385 |
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)
|
2.89 |
9.9 |
-48.98 |
3 |
4 |
1 |
48 |
279.795 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.89 |
7.69 |
-7.27 |
2 |
4 |
0 |
47 |
278.787 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.89 |
10.37 |
-99.89 |
4 |
4 |
2 |
50 |
280.803 |
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)
|
2.35 |
9.45 |
-52.03 |
3 |
4 |
1 |
48 |
263.34 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.35 |
7.25 |
-10.39 |
2 |
4 |
0 |
47 |
262.332 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.35 |
9.93 |
-98.8 |
4 |
4 |
2 |
50 |
264.348 |
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)
|
3.12 |
10.21 |
-47.21 |
1 |
3 |
1 |
22 |
278.807 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.12 |
7.99 |
-7.01 |
0 |
3 |
0 |
21 |
277.799 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.12 |
10.64 |
-95.5 |
2 |
3 |
2 |
24 |
279.815 |
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)
|
4.13 |
11.21 |
-53.15 |
1 |
3 |
1 |
22 |
327.279 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
4.13 |
9 |
-7.12 |
0 |
3 |
0 |
21 |
326.271 |
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)
|
4.13 |
11.25 |
-51.68 |
1 |
3 |
1 |
22 |
327.279 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
4.13 |
9.05 |
-7.18 |
0 |
3 |
0 |
21 |
326.271 |
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)
|
3.98 |
11.47 |
-50.02 |
1 |
3 |
1 |
22 |
327.279 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.98 |
9.25 |
-6.11 |
0 |
3 |
0 |
21 |
326.271 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
3.98 |
11.89 |
-103.51 |
2 |
3 |
2 |
24 |
328.287 |
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)
|
3.25 |
10.28 |
-51.28 |
1 |
3 |
1 |
22 |
296.797 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.25 |
8.06 |
-7 |
0 |
3 |
0 |
21 |
295.789 |
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)
|
3.75 |
10.46 |
-38.92 |
1 |
3 |
1 |
22 |
313.252 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.75 |
8.24 |
-6.61 |
0 |
3 |
0 |
21 |
312.244 |
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)
|
3.54 |
10.88 |
-47.43 |
1 |
3 |
1 |
22 |
292.834 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.54 |
8.66 |
-7.04 |
0 |
3 |
0 |
21 |
291.826 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.54 |
11.32 |
-96.02 |
2 |
3 |
2 |
24 |
293.842 |
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)
|
3.77 |
10.72 |
-49.84 |
1 |
3 |
1 |
22 |
313.252 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.77 |
8.5 |
-6.41 |
0 |
3 |
0 |
21 |
312.244 |
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 |
10.77 |
-54.65 |
1 |
3 |
1 |
22 |
310.824 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.62 |
8.56 |
-7.77 |
0 |
3 |
0 |
21 |
309.816 |
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 |
10.81 |
-53.13 |
1 |
3 |
1 |
22 |
310.824 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.62 |
8.61 |
-7.86 |
0 |
3 |
0 |
21 |
309.816 |
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)
|
3.46 |
11.03 |
-51.41 |
1 |
3 |
1 |
22 |
310.824 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.46 |
8.81 |
-6.76 |
0 |
3 |
0 |
21 |
309.816 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
3.46 |
11.45 |
-104.1 |
2 |
3 |
2 |
24 |
311.832 |
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)
|
3.48 |
10.7 |
-50.29 |
1 |
3 |
1 |
22 |
292.834 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.48 |
8.48 |
-7.58 |
0 |
3 |
0 |
21 |
291.826 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.48 |
11.1 |
-96.38 |
2 |
3 |
2 |
24 |
293.842 |
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)
|
3.48 |
10.74 |
-48.82 |
1 |
3 |
1 |
22 |
292.834 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.48 |
8.53 |
-7.65 |
0 |
3 |
0 |
21 |
291.826 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.48 |
11.24 |
-95.22 |
2 |
3 |
2 |
24 |
293.842 |
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)
|
3.33 |
10.96 |
-47.11 |
1 |
3 |
1 |
22 |
292.834 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.33 |
8.74 |
-6.59 |
0 |
3 |
0 |
21 |
291.826 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
3.33 |
11.37 |
-96.98 |
2 |
3 |
2 |
24 |
293.842 |
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)
|
4.11 |
11.02 |
-44.07 |
1 |
3 |
1 |
22 |
327.279 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
4.11 |
8.82 |
-6.39 |
0 |
3 |
0 |
21 |
326.271 |
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)
|
4.11 |
11.07 |
-42.4 |
1 |
3 |
1 |
22 |
327.279 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
4.11 |
8.86 |
-6.22 |
0 |
3 |
0 |
21 |
326.271 |
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)
|
3.96 |
11.12 |
-41.16 |
1 |
3 |
1 |
22 |
327.279 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.96 |
8.9 |
-5.53 |
0 |
3 |
0 |
21 |
326.271 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
3.96 |
11.71 |
-93.37 |
2 |
3 |
2 |
24 |
328.287 |
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 |
11.38 |
-50.36 |
1 |
3 |
1 |
22 |
306.861 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.90 |
9.16 |
-7.65 |
0 |
3 |
0 |
21 |
305.853 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.90 |
11.25 |
-85.51 |
2 |
3 |
2 |
24 |
307.869 |
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 |
11.42 |
-49.03 |
1 |
3 |
1 |
22 |
306.861 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.90 |
9.22 |
-7.89 |
0 |
3 |
0 |
21 |
305.853 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.90 |
11.92 |
-95.81 |
2 |
3 |
2 |
24 |
307.869 |
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)
|
3.75 |
11.63 |
-47.34 |
1 |
3 |
1 |
22 |
306.861 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.75 |
9.41 |
-6.63 |
0 |
3 |
0 |
21 |
305.853 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
3.75 |
12.05 |
-97.53 |
2 |
3 |
2 |
24 |
307.869 |
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)
|
3.59 |
10.77 |
-56.48 |
1 |
3 |
1 |
22 |
310.824 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.59 |
8.55 |
-10.48 |
0 |
3 |
0 |
21 |
309.816 |
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)
|
3.59 |
10.8 |
-55.08 |
1 |
3 |
1 |
22 |
310.824 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.59 |
8.6 |
-10.61 |
0 |
3 |
0 |
21 |
309.816 |
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)
|
3.44 |
11.02 |
-53.08 |
1 |
3 |
1 |
22 |
310.824 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.44 |
8.8 |
-9.16 |
0 |
3 |
0 |
21 |
309.816 |
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)
|
3.23 |
10.27 |
-52.96 |
1 |
3 |
1 |
22 |
296.797 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.23 |
8.05 |
-9.56 |
0 |
3 |
0 |
21 |
295.789 |
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)
|
2.41 |
10.24 |
-88.04 |
1 |
5 |
0 |
62 |
287.363 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.41 |
8.04 |
-54.88 |
0 |
5 |
-1 |
61 |
286.355 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
2.41 |
10.68 |
-115.37 |
2 |
5 |
1 |
64 |
288.371 |
4 |
↓
|
|