|
Analogs
-
20901161
-
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)
|
4.41 |
9.97 |
-18.35 |
0 |
4 |
0 |
50 |
368.502 |
5 |
↓
|
|
|
Analogs
-
15671945
-
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)
|
4.49 |
9.23 |
-21.5 |
0 |
4 |
0 |
50 |
368.502 |
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)
|
3.87 |
7.56 |
-20.52 |
1 |
4 |
0 |
59 |
340.448 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.87 |
6.7 |
-46.06 |
0 |
4 |
-1 |
61 |
339.44 |
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)
|
3.93 |
6.87 |
-21.95 |
1 |
5 |
0 |
68 |
370.474 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.93 |
6.02 |
-45.66 |
0 |
5 |
-1 |
70 |
369.466 |
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 |
6.87 |
-21.84 |
1 |
5 |
0 |
68 |
370.474 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.90 |
6.02 |
-47.93 |
0 |
5 |
-1 |
70 |
369.466 |
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)
|
4.04 |
7.62 |
-21.8 |
1 |
4 |
0 |
59 |
358.438 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
4.04 |
6.77 |
-42.36 |
0 |
4 |
-1 |
61 |
357.43 |
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)
|
4.27 |
8.22 |
-18.44 |
1 |
4 |
0 |
59 |
354.475 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
4.27 |
7.24 |
-43.8 |
0 |
4 |
-1 |
61 |
353.467 |
4 |
↓
|
|
|
|
|
Analogs
-
9251728
-
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)
|
3.78 |
5.94 |
-21.43 |
1 |
5 |
0 |
68 |
376.865 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.78 |
4.96 |
-40.94 |
0 |
5 |
-1 |
70 |
375.857 |
5 |
↓
|
|
|
Analogs
-
20900953
-
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)
|
4.28 |
7.48 |
-21.16 |
1 |
4 |
0 |
59 |
360.866 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
4.28 |
6.68 |
-40.75 |
0 |
4 |
-1 |
61 |
359.858 |
4 |
↓
|
|
|
Analogs
-
20900951
-
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)
|
4.28 |
7.47 |
-21.16 |
1 |
4 |
0 |
59 |
360.866 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
4.28 |
6.66 |
-40.72 |
0 |
4 |
-1 |
61 |
359.858 |
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)
|
3.73 |
6 |
-20.57 |
1 |
5 |
0 |
68 |
376.865 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.73 |
5.02 |
-45.71 |
0 |
5 |
-1 |
70 |
375.857 |
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 |
6.67 |
-20.66 |
1 |
4 |
0 |
59 |
364.829 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.84 |
5.7 |
-44.17 |
0 |
4 |
-1 |
61 |
363.821 |
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)
|
4.64 |
8.06 |
-19.73 |
1 |
4 |
0 |
59 |
374.893 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
4.64 |
7.08 |
-41.22 |
0 |
4 |
-1 |
61 |
373.885 |
5 |
↓
|
|
|
Analogs
-
6797369
-
-
20465871
-
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)
|
4.56 |
8.22 |
-18.11 |
1 |
4 |
0 |
59 |
354.475 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
4.56 |
7.25 |
-42.61 |
0 |
4 |
-1 |
61 |
353.467 |
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)
|
4.67 |
8.28 |
-18.84 |
1 |
4 |
0 |
59 |
372.465 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
4.67 |
7.3 |
-45.6 |
0 |
4 |
-1 |
61 |
371.457 |
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)
|
4.94 |
8.52 |
-18.74 |
1 |
5 |
0 |
68 |
398.528 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
4.94 |
7.54 |
-47.54 |
0 |
5 |
-1 |
70 |
397.52 |
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)
|
4.21 |
7.45 |
-21.87 |
1 |
6 |
0 |
77 |
414.527 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
4.21 |
6.47 |
-43.5 |
0 |
6 |
-1 |
79 |
413.519 |
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)
|
4.38 |
7.51 |
-19.49 |
1 |
6 |
0 |
77 |
414.527 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
4.38 |
6.53 |
-47.24 |
0 |
6 |
-1 |
79 |
413.519 |
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)
|
4.60 |
6.89 |
-19.89 |
1 |
6 |
0 |
77 |
414.527 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
4.60 |
5.92 |
-48.53 |
0 |
6 |
-1 |
79 |
413.519 |
7 |
↓
|
|
|
Analogs
-
8587644
-
-
20864376
-
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)
|
3.68 |
6.54 |
-20.99 |
1 |
4 |
0 |
59 |
346.839 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.68 |
5.56 |
-46.22 |
0 |
4 |
-1 |
61 |
345.831 |
4 |
↓
|
|
|
Analogs
-
8587667
-
-
20864371
-
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 |
6.63 |
-21.45 |
1 |
4 |
0 |
59 |
346.839 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.72 |
5.65 |
-41.66 |
0 |
4 |
-1 |
61 |
345.831 |
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)
|
3.06 |
5.48 |
-21.62 |
1 |
5 |
0 |
68 |
342.42 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.06 |
4.5 |
-49.85 |
0 |
5 |
-1 |
70 |
341.412 |
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)
|
3.08 |
5.42 |
-22.06 |
1 |
5 |
0 |
68 |
342.42 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.08 |
4.44 |
-47.07 |
0 |
5 |
-1 |
70 |
341.412 |
5 |
↓
|
|
|
Analogs
-
20465611
-
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)
|
3.43 |
6.4 |
-21.47 |
1 |
5 |
0 |
68 |
356.447 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.43 |
5.42 |
-50.28 |
0 |
5 |
-1 |
70 |
355.439 |
6 |
↓
|
|
|
Analogs
-
20465608
-
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 |
5.57 |
-19.92 |
1 |
6 |
0 |
77 |
372.446 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.87 |
4.59 |
-47.65 |
0 |
6 |
-1 |
79 |
371.438 |
6 |
↓
|
|
|
Analogs
-
20465623
-
-
9286549
-
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 |
6.34 |
-22.05 |
1 |
5 |
0 |
68 |
356.447 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.48 |
5.37 |
-44.73 |
0 |
5 |
-1 |
70 |
355.439 |
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)
|
3.84 |
6.1 |
-21.66 |
1 |
5 |
0 |
68 |
421.316 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.84 |
5.12 |
-47.38 |
0 |
5 |
-1 |
70 |
420.308 |
5 |
↓
|
|
|
Analogs
-
20465614
-
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)
|
3.45 |
6.77 |
-20.53 |
1 |
4 |
0 |
59 |
326.421 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.45 |
5.79 |
-45.33 |
0 |
4 |
-1 |
61 |
325.413 |
4 |
↓
|
|
|
Analogs
-
20900786
-
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 |
9.3 |
-17.87 |
0 |
4 |
0 |
50 |
354.475 |
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)
|
3.09 |
4.79 |
-22.59 |
1 |
6 |
0 |
77 |
372.446 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.09 |
3.81 |
-49.19 |
0 |
6 |
-1 |
79 |
371.438 |
6 |
↓
|
|