|
Analogs
-
37786282
-
-
37786283
-
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 |
5.47 |
-37.51 |
2 |
3 |
1 |
29 |
220.34 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.24 |
4.02 |
-40.81 |
2 |
3 |
1 |
33 |
220.34 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
1.24 |
6.44 |
-106.44 |
3 |
3 |
2 |
34 |
221.348 |
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)
|
1.24 |
5.24 |
-35.75 |
2 |
3 |
1 |
29 |
220.34 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.24 |
4.01 |
-40.82 |
2 |
3 |
1 |
33 |
220.34 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
1.24 |
6.43 |
-106.46 |
3 |
3 |
2 |
34 |
221.348 |
3 |
↓
|
|
|
Analogs
-
37786282
-
-
37786283
-
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 |
6.05 |
-35.97 |
2 |
3 |
1 |
29 |
234.367 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.62 |
4.66 |
-40.7 |
2 |
3 |
1 |
33 |
234.367 |
4 |
↓
|
|
|
Analogs
-
37786282
-
-
37786283
-
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 |
6.02 |
-35.38 |
2 |
3 |
1 |
29 |
234.367 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.62 |
4.83 |
-40.72 |
2 |
3 |
1 |
33 |
234.367 |
4 |
↓
|
|
|
|
|
Analogs
-
37786336
-
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)
|
0.68 |
4.51 |
-37.41 |
2 |
3 |
1 |
29 |
206.313 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
0.68 |
4.98 |
-76.6 |
3 |
3 |
2 |
31 |
207.321 |
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)
|
2.36 |
6.48 |
-32.37 |
1 |
3 |
1 |
21 |
262.421 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
2.36 |
6.99 |
-85.61 |
2 |
3 |
2 |
22 |
263.429 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
2.36 |
8.84 |
-100.91 |
2 |
3 |
2 |
22 |
263.429 |
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)
|
2.36 |
6.98 |
-36.53 |
1 |
3 |
1 |
21 |
262.421 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
2.36 |
7.57 |
-85.08 |
2 |
3 |
2 |
22 |
263.429 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
2.36 |
8.86 |
-101.05 |
2 |
3 |
2 |
22 |
263.429 |
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)
|
2.49 |
8.89 |
-36.44 |
2 |
3 |
1 |
29 |
290.475 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.49 |
9.73 |
-108.1 |
3 |
3 |
2 |
34 |
291.483 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.49 |
7.26 |
-40.54 |
2 |
3 |
1 |
33 |
290.475 |
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 |
8.63 |
-36.69 |
2 |
3 |
1 |
29 |
290.475 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.49 |
7.14 |
-39.34 |
2 |
3 |
1 |
33 |
290.475 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.49 |
9.55 |
-112.28 |
3 |
3 |
2 |
34 |
291.483 |
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)
|
0.15 |
4.37 |
-44.21 |
2 |
5 |
1 |
53 |
291.419 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
0.15 |
3.36 |
-10.86 |
1 |
5 |
0 |
48 |
290.411 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
0.15 |
5.54 |
-40.89 |
2 |
5 |
1 |
50 |
291.419 |
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)
|
0.15 |
4.37 |
-44.24 |
2 |
5 |
1 |
53 |
291.419 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
0.15 |
3.57 |
-11.4 |
1 |
5 |
0 |
48 |
290.411 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
0.15 |
5.76 |
-42.21 |
2 |
5 |
1 |
50 |
291.419 |
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)
|
1.40 |
5.17 |
-41.72 |
2 |
3 |
1 |
33 |
244.362 |
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)
|
1.40 |
5.17 |
-41.75 |
2 |
3 |
1 |
33 |
244.362 |
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)
|
2.92 |
7.83 |
-34.91 |
2 |
3 |
1 |
29 |
274.432 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.92 |
6.66 |
-39.92 |
2 |
3 |
1 |
33 |
274.432 |
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)
|
2.92 |
8.1 |
-36.21 |
2 |
3 |
1 |
29 |
274.432 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.92 |
6.6 |
-40.08 |
2 |
3 |
1 |
33 |
274.432 |
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 |
2.65 |
-50.11 |
4 |
5 |
1 |
76 |
249.338 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.52 |
1.62 |
-10.48 |
3 |
5 |
0 |
71 |
248.33 |
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)
|
0.52 |
2.66 |
-50.67 |
4 |
5 |
1 |
76 |
249.338 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.52 |
1.89 |
-10.29 |
3 |
5 |
0 |
71 |
248.33 |
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)
|
2.16 |
5.19 |
-42.59 |
2 |
3 |
1 |
33 |
288.337 |
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)
|
2.16 |
5.17 |
-42.65 |
2 |
3 |
1 |
33 |
288.337 |
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)
|
-0.41 |
3.83 |
-48.27 |
2 |
5 |
1 |
53 |
277.392 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
-0.41 |
2.63 |
-11.39 |
1 |
5 |
0 |
48 |
276.384 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
-0.41 |
4.81 |
-43.47 |
2 |
5 |
1 |
50 |
277.392 |
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)
|
0.84 |
4.64 |
-45.23 |
2 |
3 |
1 |
33 |
230.335 |
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)
|
2.36 |
7.17 |
-37.19 |
2 |
3 |
1 |
29 |
260.405 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.36 |
6.1 |
-43.25 |
2 |
3 |
1 |
33 |
260.405 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
2.36 |
7.64 |
-77.7 |
3 |
3 |
2 |
31 |
261.413 |
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)
|
-0.04 |
2.13 |
-54.95 |
4 |
5 |
1 |
76 |
235.311 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
-0.04 |
0.93 |
-11.02 |
3 |
5 |
0 |
71 |
234.303 |
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)
|
1.61 |
4.66 |
-46.4 |
2 |
3 |
1 |
33 |
274.31 |
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)
|
1.53 |
3.94 |
-56.62 |
2 |
6 |
1 |
68 |
294.375 |
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 |
3.11 |
-48.11 |
2 |
4 |
1 |
42 |
260.361 |
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)
|
2.75 |
5.65 |
-38.48 |
2 |
4 |
1 |
39 |
290.431 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
2.75 |
4.58 |
-46.15 |
2 |
4 |
1 |
42 |
290.431 |
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)
|
0.35 |
0.6 |
-58.01 |
4 |
6 |
1 |
85 |
265.337 |
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)
|
2.00 |
3.14 |
-49.45 |
2 |
4 |
1 |
42 |
304.336 |
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)
|
3.12 |
9.47 |
-72.53 |
3 |
3 |
2 |
31 |
291.483 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
3.12 |
9.08 |
-35.71 |
2 |
3 |
1 |
29 |
290.475 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
3.12 |
7.09 |
-93.26 |
3 |
3 |
2 |
34 |
291.483 |
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)
|
3.12 |
9.23 |
-72.5 |
3 |
3 |
2 |
31 |
291.483 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
3.12 |
8.83 |
-35.63 |
2 |
3 |
1 |
29 |
290.475 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
3.12 |
7.21 |
-92.13 |
3 |
3 |
2 |
34 |
291.483 |
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)
|
3.32 |
9.65 |
-74.24 |
3 |
3 |
2 |
31 |
291.483 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
3.32 |
9.25 |
-37.91 |
2 |
3 |
1 |
29 |
290.475 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
3.32 |
7.46 |
-91.55 |
3 |
3 |
2 |
34 |
291.483 |
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)
|
3.32 |
9.53 |
-74.88 |
3 |
3 |
2 |
31 |
291.483 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
3.32 |
9.19 |
-37.92 |
2 |
3 |
1 |
29 |
290.475 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
3.32 |
6.66 |
-94.15 |
3 |
3 |
2 |
34 |
291.483 |
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 |
6.83 |
-47.45 |
2 |
4 |
1 |
50 |
290.431 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.80 |
6.66 |
-10.23 |
1 |
4 |
0 |
45 |
289.423 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.80 |
7.31 |
-106.74 |
3 |
4 |
2 |
51 |
291.439 |
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)
|
1.80 |
6.97 |
-51.5 |
2 |
4 |
1 |
50 |
290.431 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.80 |
6.54 |
-10.97 |
1 |
4 |
0 |
45 |
289.423 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.80 |
7.4 |
-106.24 |
3 |
4 |
2 |
51 |
291.439 |
3 |
↓
|
|