|
Analogs
-
33604886
-
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)
|
3.82 |
2.86 |
-12.95 |
0 |
4 |
0 |
44 |
341.238 |
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)
|
1.70 |
6.53 |
-8.49 |
1 |
4 |
0 |
47 |
246.31 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.70 |
7.05 |
-35.64 |
2 |
4 |
1 |
49 |
247.318 |
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)
|
1.70 |
6.53 |
-8.48 |
1 |
4 |
0 |
47 |
246.31 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.70 |
7.05 |
-35.87 |
2 |
4 |
1 |
49 |
247.318 |
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)
|
1.24 |
5.52 |
-8.96 |
1 |
4 |
0 |
47 |
232.283 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
1.24 |
6.03 |
-36.59 |
2 |
4 |
1 |
49 |
233.291 |
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)
|
1.24 |
5.48 |
-9.01 |
1 |
4 |
0 |
47 |
232.283 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
1.24 |
5.99 |
-36.47 |
2 |
4 |
1 |
49 |
233.291 |
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)
|
0.83 |
5.42 |
-10.79 |
1 |
5 |
0 |
57 |
262.309 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
0.83 |
5.93 |
-36.49 |
2 |
5 |
1 |
58 |
263.317 |
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)
|
0.83 |
5.38 |
-10.77 |
1 |
5 |
0 |
57 |
262.309 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
0.83 |
5.9 |
-36.68 |
2 |
5 |
1 |
58 |
263.317 |
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)
|
1.19 |
5.63 |
-8.96 |
1 |
4 |
0 |
47 |
232.283 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
1.19 |
6.14 |
-37.11 |
2 |
4 |
1 |
49 |
233.291 |
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)
|
1.19 |
5.62 |
-8.92 |
1 |
4 |
0 |
47 |
232.283 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
1.19 |
6.13 |
-37.25 |
2 |
4 |
1 |
49 |
233.291 |
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)
|
2.10 |
7.05 |
-8.82 |
1 |
4 |
0 |
47 |
260.337 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.10 |
7.56 |
-35.21 |
2 |
4 |
1 |
49 |
261.345 |
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)
|
2.10 |
7.05 |
-8.68 |
1 |
4 |
0 |
47 |
260.337 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.10 |
7.56 |
-36.05 |
2 |
4 |
1 |
49 |
261.345 |
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)
|
1.22 |
5.52 |
-9.09 |
1 |
4 |
0 |
47 |
232.283 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
1.22 |
6.03 |
-36.45 |
2 |
4 |
1 |
49 |
233.291 |
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)
|
1.22 |
5.48 |
-9.1 |
1 |
4 |
0 |
47 |
232.283 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
1.22 |
5.99 |
-36.52 |
2 |
4 |
1 |
49 |
233.291 |
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)
|
1.74 |
6.45 |
-8.48 |
1 |
4 |
0 |
47 |
246.31 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.74 |
6.96 |
-35.83 |
2 |
4 |
1 |
49 |
247.318 |
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)
|
1.74 |
6.42 |
-8.57 |
1 |
4 |
0 |
47 |
246.31 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.74 |
6.92 |
-35.61 |
2 |
4 |
1 |
49 |
247.318 |
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)
|
1.95 |
9.67 |
-11.65 |
0 |
4 |
0 |
44 |
244.294 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
1.95 |
10.21 |
-36.49 |
1 |
4 |
1 |
45 |
245.302 |
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)
|
1.62 |
6.38 |
-8.63 |
1 |
4 |
0 |
47 |
246.31 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
1.62 |
6.89 |
-35.97 |
2 |
4 |
1 |
49 |
247.318 |
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)
|
1.62 |
6.39 |
-8.65 |
1 |
4 |
0 |
47 |
246.31 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
1.62 |
6.9 |
-35.76 |
2 |
4 |
1 |
49 |
247.318 |
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)
|
0.99 |
5.84 |
-44.35 |
3 |
4 |
1 |
55 |
246.334 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
0.99 |
6.26 |
-99.68 |
4 |
4 |
2 |
56 |
247.342 |
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)
|
0.90 |
6.04 |
-44.29 |
3 |
4 |
1 |
55 |
232.307 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
0.90 |
6.5 |
-102.86 |
4 |
4 |
2 |
56 |
233.315 |
6 |
↓
|
|
|
Analogs
-
34396701
-
-
34396702
-
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)
|
1.85 |
8.55 |
-8.77 |
0 |
6 |
0 |
73 |
247.254 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
1.85 |
9.02 |
-43.07 |
1 |
6 |
1 |
74 |
248.262 |
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)
|
1.45 |
8.54 |
-55.23 |
0 |
6 |
-1 |
76 |
287.295 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
1.45 |
9.05 |
-74.13 |
1 |
6 |
0 |
78 |
288.303 |
7 |
↓
|
|
|
Analogs
-
42875723
-
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)
|
1.45 |
6.43 |
-12.77 |
0 |
5 |
0 |
53 |
246.266 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.45 |
6.94 |
-44.56 |
1 |
5 |
1 |
55 |
247.274 |
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)
|
1.98 |
9.79 |
-41.58 |
2 |
5 |
1 |
57 |
320.438 |
9 |
↓
|
Mid
Mid (pH 6-8)
|
1.98 |
9.28 |
-11.75 |
1 |
5 |
0 |
56 |
319.43 |
9 |
↓
|
|
|
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)
|
4.90 |
8.56 |
-42.31 |
2 |
5 |
1 |
57 |
346.354 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
4.90 |
8.05 |
-13.78 |
1 |
5 |
0 |
56 |
345.346 |
8 |
↓
|
|
|
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)
|
2.37 |
9.12 |
-40.09 |
2 |
4 |
1 |
44 |
274.388 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.37 |
9.64 |
-83.88 |
3 |
4 |
2 |
45 |
275.396 |
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)
|
2.31 |
9.61 |
-43.94 |
2 |
4 |
1 |
44 |
274.388 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
2.31 |
10.12 |
-87.49 |
3 |
4 |
2 |
45 |
275.396 |
8 |
↓
|
|
|
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)
|
2.40 |
9.06 |
-41.38 |
2 |
4 |
1 |
44 |
274.388 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.40 |
9.57 |
-78.32 |
3 |
4 |
2 |
45 |
275.396 |
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)
|
2.33 |
9.55 |
-45.57 |
2 |
4 |
1 |
44 |
274.388 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
2.33 |
10.06 |
-82.2 |
3 |
4 |
2 |
45 |
275.396 |
8 |
↓
|
|
|
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)
|
2.42 |
9.06 |
-41.42 |
2 |
4 |
1 |
44 |
274.388 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.42 |
9.57 |
-78.68 |
3 |
4 |
2 |
45 |
275.396 |
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)
|
2.36 |
9.55 |
-45.48 |
2 |
4 |
1 |
44 |
274.388 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
2.36 |
10.06 |
-82.42 |
3 |
4 |
2 |
45 |
275.396 |
8 |
↓
|
|
|
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)
|
2.46 |
9.38 |
-80.59 |
3 |
4 |
2 |
45 |
289.423 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.46 |
8.91 |
-40.88 |
2 |
4 |
1 |
44 |
288.415 |
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)
|
2.40 |
9.89 |
-84.47 |
3 |
4 |
2 |
45 |
289.423 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
2.40 |
9.41 |
-44.77 |
2 |
4 |
1 |
44 |
288.415 |
8 |
↓
|
|
|
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)
|
2.48 |
9.32 |
-74.85 |
3 |
4 |
2 |
45 |
289.423 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.48 |
8.84 |
-41.92 |
2 |
4 |
1 |
44 |
288.415 |
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)
|
2.42 |
9.81 |
-78.72 |
3 |
4 |
2 |
45 |
289.423 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
2.42 |
9.34 |
-46.09 |
2 |
4 |
1 |
44 |
288.415 |
8 |
↓
|
|
|
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)
|
2.51 |
9.32 |
-75.57 |
3 |
4 |
2 |
45 |
289.423 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.51 |
8.84 |
-41.8 |
2 |
4 |
1 |
44 |
288.415 |
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)
|
2.44 |
9.81 |
-79.5 |
3 |
4 |
2 |
45 |
289.423 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
2.44 |
9.34 |
-45.87 |
2 |
4 |
1 |
44 |
288.415 |
8 |
↓
|
|
|
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)
|
1.17 |
5.77 |
-39.29 |
3 |
4 |
1 |
55 |
246.334 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.17 |
5.47 |
-6.72 |
2 |
4 |
0 |
53 |
245.326 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.17 |
6.3 |
-107.24 |
4 |
4 |
2 |
56 |
247.342 |
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)
|
1.17 |
5.9 |
-45.27 |
3 |
4 |
1 |
55 |
246.334 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.17 |
5.61 |
-7.1 |
2 |
4 |
0 |
53 |
245.326 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.17 |
6.21 |
-109.04 |
4 |
4 |
2 |
56 |
247.342 |
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)
|
1.98 |
6.4 |
-40.49 |
3 |
4 |
1 |
55 |
325.23 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.98 |
6.04 |
-7.23 |
2 |
4 |
0 |
53 |
324.222 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.98 |
6.92 |
-110.26 |
4 |
4 |
2 |
56 |
326.238 |
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)
|
1.98 |
6.53 |
-47.37 |
3 |
4 |
1 |
55 |
325.23 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.98 |
6.3 |
-6.02 |
2 |
4 |
0 |
53 |
324.222 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.98 |
6.84 |
-112.25 |
4 |
4 |
2 |
56 |
326.238 |
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)
|
1.95 |
6.4 |
-40.39 |
3 |
4 |
1 |
55 |
325.23 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.95 |
6.04 |
-6.19 |
2 |
4 |
0 |
53 |
324.222 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.95 |
6.92 |
-110.34 |
4 |
4 |
2 |
56 |
326.238 |
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)
|
1.95 |
6.53 |
-46.56 |
3 |
4 |
1 |
55 |
325.23 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.95 |
6.25 |
-7.02 |
2 |
4 |
0 |
53 |
324.222 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.95 |
6.84 |
-113.24 |
4 |
4 |
2 |
56 |
326.238 |
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)
|
1.70 |
6.59 |
-38.98 |
3 |
4 |
1 |
55 |
260.361 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
1.70 |
7.11 |
-108.61 |
4 |
4 |
2 |
56 |
261.369 |
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)
|
1.70 |
6.71 |
-44.96 |
3 |
4 |
1 |
55 |
260.361 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
1.70 |
7.02 |
-110.24 |
4 |
4 |
2 |
56 |
261.369 |
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)
|
2.51 |
7.2 |
-40.12 |
3 |
4 |
1 |
55 |
339.257 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.51 |
7.74 |
-111.68 |
4 |
4 |
2 |
56 |
340.265 |
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)
|
2.51 |
7.34 |
-47.09 |
3 |
4 |
1 |
55 |
339.257 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.51 |
7.65 |
-113.58 |
4 |
4 |
2 |
56 |
340.265 |
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)
|
2.49 |
7.21 |
-40.05 |
3 |
4 |
1 |
55 |
339.257 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.49 |
7.74 |
-111.76 |
4 |
4 |
2 |
56 |
340.265 |
7 |
↓
|
|