|
Analogs
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Identity
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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)
|
1.92 |
5.74 |
-7.69 |
2 |
6 |
0 |
83 |
241.254 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.92 |
5.47 |
-29.19 |
3 |
6 |
1 |
84 |
242.262 |
2 |
↓
|
|
|
Analogs
-
43063829
-
Draw
Identity
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70%
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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)
|
3.19 |
7.04 |
-14.11 |
1 |
6 |
0 |
73 |
342.326 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
3.19 |
8.17 |
-65.95 |
0 |
6 |
-1 |
76 |
341.318 |
2 |
↓
|
|
|
Analogs
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Identity
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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)
|
2.30 |
5.2 |
-11.72 |
1 |
5 |
0 |
59 |
227.271 |
3 |
↓
|
|
|
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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)
|
3.23 |
9.05 |
-15.17 |
1 |
6 |
0 |
68 |
324.294 |
3 |
↓
|
|
|
Analogs
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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)
|
2.22 |
8.68 |
-52.95 |
4 |
9 |
1 |
107 |
474.589 |
7 |
↓
|
|
|
Analogs
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Identity
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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)
|
3.46 |
6.1 |
-9.15 |
2 |
5 |
0 |
70 |
298.733 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
3.92 |
4.56 |
-53.43 |
1 |
5 |
-1 |
73 |
297.725 |
3 |
↓
|
|
|
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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)
|
4.45 |
7.66 |
-13.1 |
2 |
6 |
0 |
76 |
317.352 |
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)
|
2.30 |
3.36 |
-10.15 |
1 |
5 |
0 |
68 |
271.272 |
2 |
↓
|
|
|
Analogs
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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)
|
3.51 |
8.26 |
-15.52 |
2 |
6 |
0 |
75 |
377.37 |
4 |
↓
|
|
|
|
|
Analogs
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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)
|
2.04 |
4.7 |
-14.15 |
2 |
8 |
0 |
109 |
308.319 |
5 |
↓
|
|
|
Analogs
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Identity
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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)
|
3.81 |
7.28 |
-38.24 |
4 |
5 |
1 |
82 |
291.334 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.81 |
7.15 |
-12.84 |
3 |
5 |
0 |
81 |
290.326 |
3 |
↓
|
|
|
Analogs
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Identity
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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)
|
3.66 |
3.25 |
-14.88 |
3 |
8 |
0 |
128 |
359.725 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.66 |
4.01 |
-47.82 |
2 |
8 |
-1 |
131 |
358.717 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
0.90 |
4.58 |
-93.91 |
7 |
8 |
2 |
126 |
405.506 |
4 |
↓
|
|
|
Analogs
-
38399752
-
Draw
Identity
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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)
|
3.79 |
8.6 |
-19.43 |
4 |
7 |
0 |
103 |
431.471 |
7 |
↓
|
|
|
Analogs
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Identity
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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)
|
2.37 |
8.89 |
-16.56 |
2 |
6 |
0 |
71 |
292.346 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.37 |
9.13 |
-48.58 |
3 |
6 |
1 |
75 |
293.354 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
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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)
|
3.15 |
4.7 |
-21.1 |
3 |
10 |
0 |
134 |
471.93 |
3 |
↓
|
|
|
Analogs
Draw
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)
|
2.92 |
4.16 |
-9.37 |
2 |
7 |
0 |
89 |
324.34 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.38 |
2.56 |
-52.91 |
1 |
7 |
-1 |
92 |
323.332 |
5 |
↓
|
|
|
Analogs
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Identity
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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)
|
4.53 |
11.11 |
-15.14 |
3 |
10 |
0 |
137 |
471.308 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
4.53 |
10.98 |
-43.85 |
4 |
10 |
1 |
138 |
472.316 |
8 |
↓
|
|
|
Analogs
-
3950134
-
Draw
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)
|
2.81 |
-2.06 |
-14.33 |
3 |
8 |
0 |
122 |
328.357 |
4 |
↓
|
|
|
Analogs
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Identity
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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)
|
3.20 |
11.49 |
-49.77 |
2 |
5 |
1 |
51 |
350.421 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.20 |
9.02 |
-9.05 |
1 |
5 |
0 |
50 |
349.413 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
3.20 |
12.08 |
-112.4 |
3 |
5 |
2 |
52 |
351.429 |
5 |
↓
|
|
|
Analogs
-
38441613
-
Draw
Identity
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Vendors
And 6 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)
|
4.50 |
9.95 |
-12.37 |
2 |
5 |
0 |
66 |
301.353 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
4.50 |
10.31 |
-27.16 |
3 |
5 |
1 |
68 |
302.361 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
4.50 |
10.28 |
-29.66 |
3 |
5 |
1 |
68 |
302.361 |
3 |
↓
|
|