|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
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 |
10.36 |
-29.59 |
4 |
3 |
1 |
50 |
290.475 |
5 |
↓
|
|
|
Analogs
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Identity
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70%
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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 |
6.84 |
-49.31 |
3 |
2 |
1 |
37 |
304.479 |
4 |
↓
|
|
|
Analogs
Draw
Identity
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90%
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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)
|
3.47 |
8.08 |
-7.68 |
2 |
3 |
0 |
44 |
267.376 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
3.47 |
8.57 |
-28.22 |
3 |
3 |
1 |
45 |
268.384 |
1 |
↓
|
|
|
Analogs
-
3814301
-
Draw
Identity
99%
90%
80%
70%
Vendors
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)
|
2.29 |
7.54 |
-31.82 |
2 |
3 |
1 |
39 |
247.362 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.29 |
7.05 |
-7.16 |
1 |
3 |
0 |
38 |
246.354 |
3 |
↓
|
|
|
Analogs
Draw
Identity
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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)
|
3.40 |
8.14 |
-5.39 |
2 |
3 |
0 |
52 |
243.354 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
3.40 |
8.57 |
-28.86 |
3 |
3 |
1 |
53 |
244.362 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
3.40 |
8.48 |
-26.64 |
3 |
3 |
1 |
53 |
244.362 |
1 |
↓
|
|
|
Analogs
Draw
Identity
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70%
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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)
|
3.94 |
8.56 |
-3.65 |
1 |
3 |
0 |
38 |
263.772 |
2 |
↓
|
|
|
Analogs
Draw
Identity
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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)
|
3.20 |
6.46 |
-8.86 |
3 |
3 |
0 |
55 |
284.403 |
3 |
↓
|
|
|
Analogs
Draw
Identity
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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)
|
5.10 |
7.69 |
-9.87 |
3 |
2 |
0 |
38 |
320.889 |
3 |
↓
|
|
|
Analogs
-
20433094
-
-
20433189
-
Draw
Identity
99%
90%
80%
70%
Vendors
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 |
5.36 |
-5.71 |
3 |
3 |
0 |
55 |
280.437 |
4 |
↓
|
|
|
Analogs
-
20433094
-
-
20433189
-
Draw
Identity
99%
90%
80%
70%
Vendors
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)
|
2.01 |
4.54 |
-13.51 |
3 |
3 |
0 |
55 |
266.41 |
3 |
↓
|
|
|
Analogs
-
88728
-
-
6505509
-
Draw
Identity
99%
90%
80%
70%
Vendors
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)
|
3.22 |
8.25 |
-30.09 |
4 |
3 |
1 |
50 |
248.256 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.22 |
8.36 |
-6.51 |
3 |
3 |
0 |
48 |
247.248 |
4 |
↓
|
|
|
Analogs
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Identity
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And 3 More
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)
|
2.21 |
5.3 |
-39.79 |
4 |
3 |
1 |
60 |
245.346 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.21 |
4.18 |
-6.86 |
3 |
3 |
0 |
55 |
244.338 |
5 |
↓
|
|
|
|
|
Analogs
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Identity
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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)
|
2.02 |
7.22 |
-31.47 |
2 |
3 |
1 |
34 |
234.298 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.02 |
6.03 |
-7.26 |
1 |
3 |
0 |
30 |
233.29 |
5 |
↓
|
|
|
Analogs
-
3423938
-
Draw
Identity
99%
90%
80%
70%
Vendors
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)
|
3.47 |
5.92 |
-33.76 |
3 |
2 |
1 |
37 |
248.371 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
3.47 |
4.7 |
-5.15 |
2 |
2 |
0 |
32 |
247.363 |
5 |
↓
|
|
|
Analogs
-
53158792
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 4 More
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 |
8.87 |
-26.95 |
3 |
3 |
1 |
42 |
242.277 |
3 |
↓
|
|
|
Analogs
Draw
Identity
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90%
80%
70%
Vendors
And 25 More
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)
|
2.99 |
8.35 |
-7.46 |
2 |
3 |
0 |
44 |
235.29 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.99 |
8.46 |
-28.36 |
3 |
3 |
1 |
45 |
236.298 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
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)
|
3.11 |
6.37 |
-34.35 |
2 |
3 |
1 |
35 |
245.327 |
3 |
↓
|
|
|
|
|
|
|
Analogs
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Identity
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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)
|
3.19 |
6.64 |
-24.19 |
2 |
3 |
1 |
35 |
243.33 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
3.19 |
6.2 |
-9.3 |
1 |
3 |
0 |
34 |
242.322 |
3 |
↓
|
|
|
Analogs
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Identity
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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)
|
2.57 |
4.29 |
-33.69 |
3 |
3 |
1 |
46 |
236.335 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.57 |
3.19 |
-3.77 |
2 |
3 |
0 |
41 |
235.327 |
4 |
↓
|
|
|
Analogs
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Identity
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90%
80%
70%
Vendors
And 7 More
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 |
8.22 |
-35.1 |
2 |
2 |
1 |
25 |
248.39 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
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)
|
3.11 |
6.38 |
-34.47 |
2 |
3 |
1 |
35 |
245.327 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
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)
|
2.43 |
5.21 |
-44.35 |
3 |
3 |
1 |
50 |
243.33 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.43 |
3.73 |
-6.38 |
2 |
3 |
0 |
45 |
242.322 |
5 |
↓
|
|
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
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)
|
2.43 |
5.2 |
-38.33 |
4 |
3 |
1 |
60 |
245.346 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 2 More
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)
|
2.94 |
4.89 |
-5.62 |
2 |
2 |
0 |
32 |
245.297 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.94 |
6.25 |
-50.13 |
3 |
2 |
1 |
37 |
246.305 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 4 More
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)
|
2.98 |
8.68 |
-10.89 |
1 |
3 |
0 |
30 |
237.306 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.98 |
9.12 |
-38.47 |
2 |
3 |
1 |
31 |
238.314 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
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 |
8.28 |
-12.47 |
2 |
3 |
0 |
43 |
241.269 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
3.12 |
8.69 |
-26.91 |
3 |
3 |
1 |
45 |
242.277 |
1 |
↓
|
|