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Type
pH range
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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)
|
2.43 |
-0.17 |
-6.57 |
2 |
6 |
0 |
82 |
255.281 |
3 |
↓
|
|
|
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34372266
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pH range
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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)
|
2.68 |
0.42 |
-6.23 |
2 |
6 |
0 |
82 |
257.297 |
3 |
↓
|
|
|
|
|
|
|
|
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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)
|
0.33 |
2.25 |
-60.06 |
3 |
6 |
1 |
87 |
308.383 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.33 |
1.07 |
-15.69 |
2 |
6 |
0 |
82 |
307.375 |
2 |
↓
|
|
|
|
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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)
|
0.62 |
4.12 |
-54.24 |
3 |
4 |
1 |
59 |
245.302 |
2 |
↓
|
|
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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)
|
0.20 |
3.16 |
-47.6 |
5 |
9 |
1 |
124 |
343.415 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
0.20 |
5.01 |
-185.85 |
7 |
9 |
3 |
130 |
345.431 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
0.20 |
3.06 |
-48.75 |
5 |
9 |
1 |
124 |
343.415 |
5 |
↓
|
|
|
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pH range
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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)
|
0.84 |
3.82 |
-6.45 |
2 |
7 |
0 |
96 |
230.231 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
0.84 |
4.39 |
-29.54 |
3 |
7 |
1 |
97 |
231.239 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
0.84 |
4.1 |
-38.24 |
3 |
7 |
1 |
97 |
231.239 |
2 |
↓
|
|
|
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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 |
6.44 |
-18.15 |
3 |
13 |
0 |
156 |
570.61 |
10 |
↓
|
Mid
Mid (pH 6-8)
|
3.73 |
9.83 |
-83.61 |
5 |
13 |
2 |
158 |
572.626 |
10 |
↓
|
Lo
Low (pH 4.5-6)
|
3.73 |
9.88 |
-82.4 |
5 |
13 |
2 |
158 |
572.626 |
10 |
↓
|
|
|
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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)
|
1.93 |
5.57 |
-6.64 |
2 |
6 |
0 |
83 |
229.243 |
2 |
↓
|
|
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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)
|
4.01 |
7.54 |
-12.64 |
3 |
6 |
0 |
87 |
432.377 |
4 |
↓
|
|
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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)
|
4.01 |
7.55 |
-12.83 |
3 |
6 |
0 |
87 |
432.377 |
4 |
↓
|
|
|
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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 |
7.58 |
-52.57 |
4 |
5 |
1 |
78 |
359.453 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.21 |
5.96 |
-91.78 |
7 |
8 |
2 |
122 |
470.524 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.42 |
7.29 |
-9.63 |
3 |
5 |
0 |
77 |
358.445 |
6 |
↓
|
|
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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)
|
0.88 |
3.5 |
-58.49 |
2 |
5 |
1 |
67 |
292.384 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.88 |
2.33 |
-15.91 |
1 |
5 |
0 |
62 |
291.376 |
2 |
↓
|
|
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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 |
4.73 |
-55.02 |
5 |
10 |
1 |
142 |
426.501 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
9.94 |
23.06 |
-7.51 |
1 |
3 |
0 |
47 |
633.014 |
17 |
↓
|
|
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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 |
8.27 |
-53.55 |
3 |
8 |
1 |
90 |
409.466 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
2.38 |
5.75 |
-14.73 |
2 |
8 |
0 |
89 |
408.458 |
7 |
↓
|
|
|
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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 |
8.27 |
-51.81 |
3 |
8 |
1 |
90 |
409.466 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
2.38 |
5.75 |
-14.93 |
2 |
8 |
0 |
89 |
408.458 |
7 |
↓
|
|
|
Analogs
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34663498
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pH range
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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)
|
4.39 |
9.42 |
-42.33 |
4 |
7 |
1 |
97 |
514.343 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
4.39 |
8.3 |
-30.62 |
2 |
7 |
-1 |
97 |
512.327 |
4 |
↓
|
|
|
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34663497
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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)
|
4.39 |
8.85 |
-13.34 |
3 |
7 |
0 |
95 |
513.335 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
4.39 |
9.55 |
-41.97 |
4 |
7 |
1 |
97 |
514.343 |
4 |
↓
|
|
|
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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 |
4.73 |
-55.01 |
5 |
10 |
1 |
142 |
426.501 |
5 |
↓
|
|
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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)
|
-0.08 |
0.54 |
-59.46 |
6 |
10 |
1 |
153 |
358.382 |
6 |
↓
|
|
|
Analogs
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13493833
-
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13673696
-
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36758328
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Type
pH range
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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)
|
1.95 |
8.37 |
-42.56 |
4 |
6 |
1 |
82 |
399.49 |
7 |
↓
|
|
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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)
|
2.32 |
10.34 |
-16.94 |
2 |
10 |
0 |
107 |
437.504 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
2.32 |
10.8 |
-43.63 |
3 |
10 |
1 |
108 |
438.512 |
4 |
↓
|
|
|
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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 |
15.41 |
-8.94 |
2 |
8 |
0 |
96 |
453.348 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.33 |
15.47 |
-42.42 |
3 |
8 |
1 |
97 |
454.356 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.33 |
15.87 |
-34.49 |
3 |
8 |
1 |
97 |
454.356 |
4 |
↓
|
|
|
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pH range
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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)
|
-0.06 |
4.46 |
-65.01 |
5 |
5 |
1 |
85 |
281.339 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
-0.06 |
4.17 |
-14.03 |
4 |
5 |
0 |
84 |
280.331 |
3 |
↓
|
|
|
Analogs
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Identity
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|
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)
|
2.97 |
14.9 |
-86.78 |
5 |
8 |
2 |
97 |
390.495 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.96 |
13.18 |
-8.44 |
3 |
8 |
0 |
91 |
388.479 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.97 |
13.64 |
-36.69 |
4 |
8 |
1 |
92 |
389.487 |
5 |
↓
|
|