|
|
|
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)
|
-0.14 |
1.83 |
-37.87 |
2 |
5 |
1 |
46 |
253.37 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
-0.14 |
-0.48 |
-7.74 |
1 |
5 |
0 |
45 |
252.362 |
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)
|
1.29 |
4.03 |
-37.49 |
2 |
5 |
1 |
46 |
295.451 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
1.29 |
1.86 |
-7.31 |
1 |
5 |
0 |
45 |
294.443 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
1.29 |
4.11 |
-41.63 |
2 |
5 |
1 |
46 |
295.451 |
7 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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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)
|
-0.02 |
1.66 |
-13.36 |
0 |
6 |
0 |
58 |
286.401 |
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)
|
-0.17 |
0.96 |
-14.03 |
0 |
6 |
0 |
58 |
286.401 |
3 |
↓
|
|
|
Analogs
-
39971402
-
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)
|
1.27 |
3.35 |
-13.78 |
0 |
6 |
0 |
58 |
328.482 |
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)
|
0.07 |
1.89 |
-38.66 |
2 |
4 |
1 |
38 |
209.317 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.07 |
0.54 |
-6.13 |
1 |
4 |
0 |
33 |
208.309 |
2 |
↓
|
|
|
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)
|
0.07 |
2.41 |
-40.36 |
2 |
4 |
1 |
38 |
209.317 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.07 |
1.23 |
-5.26 |
1 |
4 |
0 |
33 |
208.309 |
2 |
↓
|
|
|
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)
|
0.07 |
2.38 |
-41.39 |
2 |
4 |
1 |
38 |
209.317 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.07 |
1.21 |
-5.54 |
1 |
4 |
0 |
33 |
208.309 |
2 |
↓
|
|
|
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)
|
0.45 |
2.74 |
-38.82 |
2 |
4 |
1 |
38 |
223.344 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.45 |
1.39 |
-5.8 |
1 |
4 |
0 |
33 |
222.336 |
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)
|
0.45 |
3.24 |
-40.09 |
2 |
4 |
1 |
38 |
223.344 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.45 |
2.07 |
-5.17 |
1 |
4 |
0 |
33 |
222.336 |
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)
|
0.45 |
3.25 |
-41.2 |
2 |
4 |
1 |
38 |
223.344 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.45 |
1.9 |
-5.29 |
1 |
4 |
0 |
33 |
222.336 |
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)
|
-0.65 |
0.07 |
-40.32 |
3 |
4 |
1 |
49 |
167.236 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
-0.65 |
-1.28 |
-5.1 |
2 |
4 |
0 |
44 |
166.228 |
2 |
↓
|
|
|
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 |
2.21 |
-38.16 |
2 |
4 |
1 |
38 |
257.789 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.10 |
0.87 |
-5.39 |
1 |
4 |
0 |
33 |
256.781 |
2 |
↓
|
|
|
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 |
2.95 |
-40.24 |
2 |
4 |
1 |
38 |
257.789 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.10 |
1.78 |
-4.57 |
1 |
4 |
0 |
33 |
256.781 |
2 |
↓
|
|
|
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 |
3.15 |
-40.62 |
2 |
4 |
1 |
38 |
257.789 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.10 |
1.85 |
-4.29 |
1 |
4 |
0 |
33 |
256.781 |
2 |
↓
|
|
|
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)
|
0.61 |
4.31 |
-96.28 |
4 |
5 |
2 |
53 |
281.448 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
0.61 |
2.51 |
-39.94 |
3 |
5 |
1 |
52 |
280.44 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
0.61 |
2.16 |
-3.73 |
2 |
5 |
0 |
50 |
279.432 |
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)
|
0.61 |
4.38 |
-97.27 |
4 |
5 |
2 |
53 |
281.448 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
0.61 |
2.14 |
-3.71 |
2 |
5 |
0 |
50 |
279.432 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
0.61 |
2.5 |
-39.93 |
3 |
5 |
1 |
52 |
280.44 |
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)
|
0.61 |
4.25 |
-96.01 |
4 |
5 |
2 |
53 |
281.448 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
0.61 |
2.38 |
-44.93 |
3 |
5 |
1 |
52 |
280.44 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
0.61 |
2.08 |
-4.25 |
2 |
5 |
0 |
50 |
279.432 |
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)
|
0.61 |
3.89 |
-111.59 |
4 |
5 |
2 |
53 |
281.448 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
0.61 |
1.98 |
-46.18 |
3 |
5 |
1 |
52 |
280.44 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
0.61 |
1.67 |
-4.92 |
2 |
5 |
0 |
50 |
279.432 |
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)
|
1.14 |
5.15 |
-96.71 |
4 |
5 |
2 |
53 |
295.475 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.14 |
3.29 |
-39.14 |
3 |
5 |
1 |
52 |
294.467 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.14 |
3.05 |
-4.15 |
2 |
5 |
0 |
50 |
293.459 |
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)
|
1.14 |
5.19 |
-97.4 |
4 |
5 |
2 |
53 |
295.475 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.14 |
3.31 |
-39.16 |
3 |
5 |
1 |
52 |
294.467 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.14 |
3.04 |
-4.18 |
2 |
5 |
0 |
50 |
293.459 |
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)
|
1.14 |
4.71 |
-111.89 |
4 |
5 |
2 |
53 |
295.475 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.14 |
2.87 |
-45.37 |
3 |
5 |
1 |
52 |
294.467 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.14 |
2.62 |
-4.45 |
2 |
5 |
0 |
50 |
293.459 |
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)
|
1.14 |
4.7 |
-112.01 |
4 |
5 |
2 |
53 |
295.475 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.14 |
2.78 |
-45.65 |
3 |
5 |
1 |
52 |
294.467 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.14 |
2.49 |
-4.35 |
2 |
5 |
0 |
50 |
293.459 |
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)
|
2.24 |
6.05 |
-34.23 |
1 |
4 |
1 |
26 |
285.843 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.24 |
4.13 |
-4.01 |
0 |
4 |
0 |
24 |
284.835 |
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)
|
2.24 |
6.11 |
-33.27 |
1 |
4 |
1 |
26 |
285.843 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.24 |
4.2 |
-4.33 |
0 |
4 |
0 |
24 |
284.835 |
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)
|
1.05 |
4.64 |
-75.89 |
4 |
5 |
2 |
53 |
267.421 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.05 |
2.6 |
-6.14 |
2 |
5 |
0 |
50 |
265.405 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.05 |
4.51 |
-35.1 |
3 |
5 |
1 |
52 |
266.413 |
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)
|
1.05 |
4.69 |
-75.63 |
4 |
5 |
2 |
53 |
267.421 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.05 |
2.67 |
-6.17 |
2 |
5 |
0 |
50 |
265.405 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.05 |
4.56 |
-36.03 |
3 |
5 |
1 |
52 |
266.413 |
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)
|
1.42 |
5.25 |
-75.03 |
3 |
5 |
2 |
39 |
281.448 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.42 |
3.21 |
-6.11 |
1 |
5 |
0 |
36 |
279.432 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.42 |
3.34 |
-25.64 |
2 |
5 |
1 |
38 |
280.44 |
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)
|
1.42 |
5.45 |
-74.31 |
3 |
5 |
2 |
39 |
281.448 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.42 |
3.43 |
-6.18 |
1 |
5 |
0 |
36 |
279.432 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.42 |
3.55 |
-25.27 |
2 |
5 |
1 |
38 |
280.44 |
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)
|
1.80 |
5.92 |
-34.5 |
2 |
5 |
1 |
38 |
294.467 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.80 |
4.01 |
-5.65 |
1 |
5 |
0 |
36 |
293.459 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.80 |
6.05 |
-74.92 |
3 |
5 |
2 |
39 |
295.475 |
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)
|
1.80 |
6.12 |
-35.36 |
2 |
5 |
1 |
38 |
294.467 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.80 |
4.21 |
-5.67 |
1 |
5 |
0 |
36 |
293.459 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.80 |
6.25 |
-74.19 |
3 |
5 |
2 |
39 |
295.475 |
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)
|
0.12 |
3.69 |
-99.55 |
4 |
5 |
2 |
53 |
267.421 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
0.12 |
1.71 |
-47.44 |
3 |
5 |
1 |
52 |
266.413 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
0.12 |
1.56 |
-4.98 |
2 |
5 |
0 |
50 |
265.405 |
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)
|
0.12 |
3.68 |
-99.13 |
4 |
5 |
2 |
53 |
267.421 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
0.12 |
3.46 |
-36.64 |
3 |
5 |
1 |
52 |
266.413 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
0.12 |
1.8 |
-47.18 |
3 |
5 |
1 |
52 |
266.413 |
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)
|
0.52 |
4.69 |
-99.23 |
4 |
5 |
2 |
53 |
281.448 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
0.52 |
4.4 |
-36.56 |
3 |
5 |
1 |
52 |
280.44 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
0.52 |
2.74 |
-39.88 |
3 |
5 |
1 |
52 |
280.44 |
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)
|
0.52 |
4.24 |
-113.41 |
4 |
5 |
2 |
53 |
281.448 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
0.52 |
2.23 |
-46.42 |
3 |
5 |
1 |
52 |
280.44 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
0.52 |
3.98 |
-36.64 |
3 |
5 |
1 |
52 |
280.44 |
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)
|
0.52 |
4.61 |
-97.23 |
4 |
5 |
2 |
53 |
281.448 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
0.52 |
2.63 |
-44.97 |
3 |
5 |
1 |
52 |
280.44 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
0.52 |
2.29 |
-4.28 |
2 |
5 |
0 |
50 |
279.432 |
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)
|
0.52 |
3.87 |
-99.95 |
4 |
5 |
2 |
53 |
281.448 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
0.52 |
1.88 |
-46.43 |
3 |
5 |
1 |
52 |
280.44 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
0.52 |
3.55 |
-37.29 |
3 |
5 |
1 |
52 |
280.44 |
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)
|
1.06 |
4.68 |
-99.22 |
4 |
5 |
2 |
53 |
295.475 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.06 |
2.7 |
-45.37 |
3 |
5 |
1 |
52 |
294.467 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.06 |
2.41 |
-4.29 |
2 |
5 |
0 |
50 |
293.459 |
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)
|
1.06 |
5.01 |
-113.96 |
4 |
5 |
2 |
53 |
295.475 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.06 |
3.03 |
-45.87 |
3 |
5 |
1 |
52 |
294.467 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.06 |
2.75 |
-4.97 |
2 |
5 |
0 |
50 |
293.459 |
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)
|
1.06 |
5.48 |
-97.92 |
4 |
5 |
2 |
53 |
295.475 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.06 |
3.51 |
-44.72 |
3 |
5 |
1 |
52 |
294.467 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.06 |
3.28 |
-4.69 |
2 |
5 |
0 |
50 |
293.459 |
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)
|
1.06 |
5.55 |
-100 |
4 |
5 |
2 |
53 |
295.475 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.06 |
3.22 |
-3.63 |
2 |
5 |
0 |
50 |
293.459 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.06 |
3.57 |
-39.2 |
3 |
5 |
1 |
52 |
294.467 |
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)
|
0.96 |
4.99 |
-77.69 |
4 |
5 |
2 |
53 |
267.421 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
0.96 |
2.89 |
-6.24 |
2 |
5 |
0 |
50 |
265.405 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
0.96 |
4.86 |
-36.79 |
3 |
5 |
1 |
52 |
266.413 |
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)
|
1.34 |
5.59 |
-76.75 |
3 |
5 |
2 |
39 |
281.448 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.34 |
3.63 |
-25.9 |
2 |
5 |
1 |
38 |
280.44 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.34 |
3.49 |
-6.33 |
1 |
5 |
0 |
36 |
279.432 |
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)
|
1.71 |
6.46 |
-37.05 |
2 |
5 |
1 |
38 |
294.467 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.71 |
4.48 |
-5.82 |
1 |
5 |
0 |
36 |
293.459 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.71 |
6.59 |
-76.05 |
3 |
5 |
2 |
39 |
295.475 |
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)
|
1.35 |
4.94 |
-33.82 |
1 |
5 |
1 |
35 |
301.842 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
1.35 |
4.98 |
-33.82 |
1 |
5 |
1 |
35 |
301.842 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
1.35 |
2.76 |
-5.75 |
0 |
5 |
0 |
34 |
300.834 |
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)
|
0.70 |
4.87 |
-33.11 |
1 |
5 |
1 |
35 |
267.397 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
0.70 |
2.64 |
-6.84 |
0 |
5 |
0 |
34 |
266.389 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
0.70 |
4.88 |
-38.16 |
1 |
5 |
1 |
35 |
267.397 |
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)
|
1.07 |
3.72 |
-39 |
2 |
5 |
1 |
46 |
281.424 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
1.07 |
1.39 |
-6.71 |
1 |
5 |
0 |
45 |
280.416 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
1.07 |
3.64 |
-38.35 |
2 |
5 |
1 |
46 |
281.424 |
5 |
↓
|
|