|
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)
|
1.26 |
-1.7 |
-11.07 |
1 |
4 |
0 |
53 |
270.332 |
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)
|
1.02 |
3.23 |
-8.27 |
3 |
4 |
0 |
68 |
255.321 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.02 |
3.53 |
-51.88 |
4 |
4 |
1 |
70 |
256.329 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
1.02 |
4 |
-108.6 |
5 |
4 |
2 |
71 |
257.337 |
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)
|
1.02 |
3.3 |
-9.11 |
3 |
4 |
0 |
68 |
255.321 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.02 |
3.53 |
-52.68 |
4 |
4 |
1 |
70 |
256.329 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
1.02 |
4 |
-107.33 |
5 |
4 |
2 |
71 |
257.337 |
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)
|
1.58 |
4.05 |
-7.97 |
3 |
4 |
0 |
68 |
269.348 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.58 |
4.35 |
-51.64 |
4 |
4 |
1 |
70 |
270.356 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
1.58 |
4.84 |
-107.82 |
5 |
4 |
2 |
71 |
271.364 |
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)
|
1.58 |
4.05 |
-8.14 |
3 |
4 |
0 |
68 |
269.348 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.58 |
4.35 |
-52.97 |
4 |
4 |
1 |
70 |
270.356 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
1.58 |
4.84 |
-107.1 |
5 |
4 |
2 |
71 |
271.364 |
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)
|
1.58 |
4.12 |
-8.89 |
3 |
4 |
0 |
68 |
269.348 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.58 |
4.35 |
-52.94 |
4 |
4 |
1 |
70 |
270.356 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
1.58 |
4.84 |
-107.14 |
5 |
4 |
2 |
71 |
271.364 |
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)
|
1.58 |
4.12 |
-8.78 |
3 |
4 |
0 |
68 |
269.348 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.58 |
4.35 |
-51.59 |
4 |
4 |
1 |
70 |
270.356 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
1.58 |
4.84 |
-107.74 |
5 |
4 |
2 |
71 |
271.364 |
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)
|
1.26 |
5.08 |
-6.76 |
2 |
4 |
0 |
59 |
269.348 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.26 |
5.29 |
-44.83 |
3 |
4 |
1 |
61 |
270.356 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
1.26 |
5.76 |
-97.03 |
4 |
4 |
2 |
62 |
271.364 |
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)
|
1.26 |
5.11 |
-9.13 |
2 |
4 |
0 |
59 |
269.348 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.26 |
5.49 |
-51.88 |
3 |
4 |
1 |
61 |
270.356 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
1.26 |
5.95 |
-95.55 |
4 |
4 |
2 |
62 |
271.364 |
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)
|
1.37 |
1.81 |
-10.06 |
3 |
5 |
0 |
77 |
285.347 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
1.37 |
2.06 |
-49.82 |
4 |
5 |
1 |
79 |
286.355 |
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)
|
1.37 |
1.76 |
-9.81 |
3 |
5 |
0 |
77 |
285.347 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
1.37 |
2.06 |
-51.33 |
4 |
5 |
1 |
79 |
286.355 |
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)
|
1.42 |
1.7 |
-8.61 |
3 |
5 |
0 |
77 |
285.347 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
1.42 |
2.01 |
-53.52 |
4 |
5 |
1 |
79 |
286.355 |
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)
|
1.42 |
1.77 |
-9.52 |
3 |
5 |
0 |
77 |
285.347 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
1.42 |
2.01 |
-53.93 |
4 |
5 |
1 |
79 |
286.355 |
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)
|
1.00 |
4.21 |
-10.43 |
3 |
4 |
0 |
68 |
255.321 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
1.00 |
4.69 |
-42.55 |
4 |
4 |
1 |
69 |
256.329 |
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)
|
1.00 |
4.21 |
-10.44 |
3 |
4 |
0 |
68 |
255.321 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
1.00 |
4.69 |
-42.42 |
4 |
4 |
1 |
69 |
256.329 |
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)
|
0.68 |
5.51 |
-13.49 |
2 |
4 |
0 |
59 |
255.321 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
0.68 |
5.97 |
-36.12 |
3 |
4 |
1 |
60 |
256.329 |
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)
|
1.36 |
6.62 |
-12.45 |
2 |
4 |
0 |
59 |
283.375 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
1.36 |
7.09 |
-33.72 |
3 |
4 |
1 |
60 |
284.383 |
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)
|
3.89 |
8.89 |
-11.08 |
1 |
4 |
0 |
51 |
326.44 |
10 |
↓
|
Lo
Low (pH 4.5-6)
|
3.89 |
9.36 |
-43.86 |
2 |
4 |
1 |
52 |
327.448 |
10 |
↓
|
|
|
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)
|
1.42 |
-1.49 |
-45.13 |
2 |
6 |
1 |
65 |
330.408 |
7 |
↓
|
|
|
Analogs
-
31326261
-
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)
|
3.16 |
-1.6 |
-37.83 |
2 |
4 |
1 |
46 |
332.855 |
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)
|
-1.30 |
2.81 |
-48.47 |
4 |
4 |
1 |
70 |
242.302 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
-1.30 |
2.5 |
-10.92 |
3 |
4 |
0 |
68 |
241.294 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
-1.30 |
3.24 |
-99.89 |
5 |
4 |
2 |
71 |
243.31 |
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)
|
1.53 |
4.87 |
-15.18 |
1 |
4 |
0 |
51 |
274.295 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
1.53 |
5.31 |
-50.09 |
2 |
4 |
1 |
52 |
275.303 |
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)
|
2.52 |
7.04 |
-12.23 |
1 |
5 |
0 |
60 |
393.281 |
8 |
↓
|
Lo
Low (pH 4.5-6)
|
2.52 |
7.51 |
-45.46 |
2 |
5 |
1 |
62 |
394.289 |
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)
|
3.15 |
9.42 |
-12.68 |
0 |
3 |
0 |
33 |
336.357 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
3.15 |
9.88 |
-31.13 |
1 |
3 |
1 |
34 |
337.365 |
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)
|
2.25 |
9.53 |
-20.67 |
0 |
7 |
0 |
88 |
343.383 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
2.25 |
10 |
-40.9 |
1 |
7 |
1 |
90 |
344.391 |
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)
|
2.25 |
4.19 |
-14.8 |
2 |
5 |
0 |
74 |
348.83 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
2.25 |
4.96 |
-59.14 |
1 |
5 |
-1 |
76 |
347.822 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
2.25 |
4.66 |
-37.01 |
3 |
5 |
1 |
75 |
349.838 |
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)
|
2.25 |
4.3 |
-15.26 |
2 |
5 |
0 |
74 |
348.83 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
2.25 |
5.07 |
-59.35 |
1 |
5 |
-1 |
76 |
347.822 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
2.25 |
4.76 |
-36.56 |
3 |
5 |
1 |
75 |
349.838 |
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)
|
3.02 |
6.43 |
-17.34 |
2 |
5 |
0 |
71 |
345.83 |
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)
|
4.02 |
11.24 |
-11.44 |
0 |
3 |
0 |
33 |
310.441 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
4.02 |
11.71 |
-34.97 |
1 |
3 |
1 |
34 |
311.449 |
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)
|
1.54 |
7.53 |
-38.38 |
3 |
6 |
1 |
76 |
341.435 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
1.54 |
6.91 |
-10.69 |
2 |
6 |
0 |
74 |
340.427 |
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)
|
1.54 |
7.55 |
-38.74 |
3 |
6 |
1 |
76 |
341.435 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
1.54 |
7.02 |
-11 |
2 |
6 |
0 |
74 |
340.427 |
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)
|
2.59 |
3.86 |
-13.33 |
1 |
6 |
0 |
70 |
344.411 |
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)
|
2.86 |
9.46 |
-16.68 |
0 |
3 |
0 |
33 |
322.33 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
2.86 |
9.93 |
-37.86 |
1 |
3 |
1 |
34 |
323.338 |
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)
|
3.05 |
9.68 |
-12.43 |
0 |
4 |
0 |
42 |
326.44 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
3.05 |
10.16 |
-32.85 |
1 |
4 |
1 |
44 |
327.448 |
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)
|
1.94 |
5.6 |
-8.07 |
1 |
4 |
0 |
45 |
297.402 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
1.94 |
7.4 |
-36.86 |
2 |
4 |
1 |
46 |
298.41 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
1.94 |
7.87 |
-85.44 |
3 |
4 |
2 |
48 |
299.418 |
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)
|
1.94 |
5.44 |
-7.89 |
1 |
4 |
0 |
45 |
297.402 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
1.94 |
7.41 |
-36.74 |
2 |
4 |
1 |
46 |
298.41 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
1.94 |
7.88 |
-89.19 |
3 |
4 |
2 |
48 |
299.418 |
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)
|
2.20 |
6.63 |
-9.47 |
1 |
3 |
0 |
42 |
319.202 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
2.20 |
7.07 |
-38.18 |
2 |
3 |
1 |
43 |
320.21 |
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)
|
3.65 |
8.67 |
-9.43 |
1 |
3 |
0 |
42 |
296.414 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
3.65 |
9.14 |
-41.39 |
2 |
3 |
1 |
43 |
297.422 |
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)
|
3.65 |
8.67 |
-9.44 |
1 |
3 |
0 |
42 |
296.414 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
3.65 |
9.14 |
-41.37 |
2 |
3 |
1 |
43 |
297.422 |
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)
|
1.65 |
4.84 |
-42.65 |
3 |
5 |
1 |
67 |
304.345 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.65 |
5.17 |
-57.09 |
1 |
5 |
-1 |
68 |
302.329 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
1.65 |
4.57 |
-13.54 |
2 |
5 |
0 |
65 |
303.337 |
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)
|
2.03 |
7.72 |
-37.76 |
2 |
5 |
1 |
50 |
327.452 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
2.03 |
6.98 |
-9.31 |
1 |
5 |
0 |
48 |
326.444 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
2.03 |
9.72 |
-81.55 |
3 |
5 |
2 |
51 |
328.46 |
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)
|
2.03 |
7.71 |
-37.61 |
2 |
5 |
1 |
50 |
327.452 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
2.03 |
7.05 |
-9.01 |
1 |
5 |
0 |
48 |
326.444 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
2.03 |
9.82 |
-82.56 |
3 |
5 |
2 |
51 |
328.46 |
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)
|
2.47 |
6.12 |
-7.69 |
1 |
3 |
0 |
42 |
296.704 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
2.47 |
6.59 |
-40.62 |
2 |
3 |
1 |
43 |
297.712 |
4 |
↓
|
|
|
Analogs
-
36770799
-
-
20185669
-
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)
|
1.38 |
6.63 |
-12.25 |
2 |
4 |
0 |
59 |
283.375 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
1.38 |
7.1 |
-33.24 |
3 |
4 |
1 |
60 |
284.383 |
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 |
5.31 |
-41.18 |
3 |
5 |
1 |
67 |
320.8 |
5 |
↓
|
|