|
|
|
|
|
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)
|
1.10 |
6.1 |
-39.89 |
2 |
4 |
1 |
47 |
245.35 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.10 |
4.79 |
-8.76 |
1 |
4 |
0 |
43 |
244.342 |
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)
|
1.10 |
6.1 |
-39.7 |
2 |
4 |
1 |
47 |
245.35 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.10 |
4.76 |
-8.81 |
1 |
4 |
0 |
43 |
244.342 |
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)
|
0.48 |
3.94 |
-43.21 |
3 |
4 |
1 |
58 |
217.296 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
0.48 |
2.56 |
-7.68 |
2 |
4 |
0 |
54 |
216.288 |
4 |
↓
|
|
|
Analogs
-
38005690
-
-
38005691
-
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)
|
1.04 |
4.72 |
-39.22 |
3 |
4 |
1 |
58 |
231.323 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.04 |
3.52 |
-8.43 |
2 |
4 |
0 |
54 |
230.315 |
4 |
↓
|
|
|
Analogs
-
38005690
-
-
38005691
-
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)
|
1.04 |
4.72 |
-39.53 |
3 |
4 |
1 |
58 |
231.323 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.04 |
3.52 |
-8.12 |
2 |
4 |
0 |
54 |
230.315 |
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)
|
1.70 |
4.05 |
-41.76 |
2 |
6 |
1 |
66 |
305.402 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.70 |
3.22 |
-34.7 |
2 |
6 |
1 |
62 |
305.402 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.70 |
2.71 |
-8.35 |
1 |
6 |
0 |
61 |
304.394 |
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)
|
1.32 |
4.68 |
-22.78 |
1 |
6 |
0 |
67 |
332.448 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
1.32 |
4.05 |
-46.63 |
0 |
6 |
-1 |
66 |
331.44 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
1.32 |
7.03 |
-40.36 |
2 |
6 |
1 |
69 |
333.456 |
8 |
↓
|
|
|
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)
|
0.50 |
2.9 |
-22.82 |
1 |
6 |
0 |
67 |
290.367 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
0.50 |
3.71 |
-43.55 |
0 |
6 |
-1 |
66 |
289.359 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
0.50 |
2.91 |
-8.43 |
1 |
6 |
0 |
63 |
290.367 |
7 |
↓
|
|
|
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)
|
1.86 |
6.64 |
-8.46 |
0 |
4 |
0 |
34 |
282.391 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
1.86 |
8.75 |
-36.61 |
1 |
4 |
1 |
35 |
283.399 |
8 |
↓
|
|
|
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)
|
1.54 |
4.55 |
-8.77 |
0 |
5 |
0 |
43 |
308.813 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.54 |
6.85 |
-35.4 |
1 |
5 |
1 |
44 |
309.821 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.54 |
4.94 |
-34.82 |
1 |
5 |
1 |
44 |
309.821 |
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)
|
1.54 |
4.59 |
-9.1 |
0 |
5 |
0 |
43 |
308.813 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.54 |
6.86 |
-35.18 |
1 |
5 |
1 |
44 |
309.821 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.54 |
4.92 |
-34.31 |
1 |
5 |
1 |
44 |
309.821 |
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)
|
1.37 |
8.69 |
-39.99 |
1 |
6 |
0 |
75 |
316.405 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.37 |
7 |
-51.33 |
0 |
6 |
-1 |
74 |
315.397 |
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)
|
1.01 |
3.52 |
-48.06 |
3 |
4 |
1 |
58 |
268.138 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.01 |
2.15 |
-8.55 |
2 |
4 |
0 |
54 |
267.13 |
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)
|
1.08 |
4.83 |
-47.16 |
2 |
4 |
1 |
47 |
282.165 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.08 |
3.46 |
-7.49 |
1 |
4 |
0 |
43 |
281.157 |
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)
|
0.50 |
2.72 |
-46.72 |
2 |
5 |
1 |
57 |
233.295 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
0.50 |
1.35 |
-8.99 |
1 |
5 |
0 |
52 |
232.287 |
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)
|
1.29 |
6.25 |
-42.02 |
2 |
4 |
1 |
47 |
245.35 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.29 |
4.89 |
-7.47 |
1 |
4 |
0 |
43 |
244.342 |
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)
|
1.38 |
6.08 |
-44.52 |
2 |
4 |
1 |
47 |
245.35 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.38 |
4.7 |
-8.4 |
1 |
4 |
0 |
43 |
244.342 |
5 |
↓
|
|
|
Analogs
-
43469495
-
-
43469496
-
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 |
7.04 |
-38.14 |
2 |
4 |
1 |
47 |
259.377 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.85 |
5.84 |
-7.65 |
1 |
4 |
0 |
43 |
258.369 |
5 |
↓
|
|
|
Analogs
-
43469495
-
-
43469496
-
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 |
7.04 |
-38.4 |
2 |
4 |
1 |
47 |
259.377 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.85 |
5.83 |
-7.64 |
1 |
4 |
0 |
43 |
258.369 |
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)
|
1.94 |
6.86 |
-40.16 |
2 |
4 |
1 |
47 |
259.377 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.94 |
5.66 |
-8.43 |
1 |
4 |
0 |
43 |
258.369 |
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)
|
1.94 |
6.86 |
-39.99 |
2 |
4 |
1 |
47 |
259.377 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.94 |
5.65 |
-8.59 |
1 |
4 |
0 |
43 |
258.369 |
5 |
↓
|
|