|
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 |
6.43 |
-8.5 |
3 |
4 |
0 |
56 |
226.283 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
1.30 |
5.41 |
-51.69 |
2 |
4 |
0 |
54 |
225.275 |
1 |
↓
|
|
|
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)
|
1.68 |
7.38 |
-8.02 |
3 |
4 |
0 |
56 |
240.31 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.68 |
6.36 |
-50.02 |
2 |
4 |
0 |
54 |
239.302 |
2 |
↓
|
|
|
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)
|
2.18 |
8.13 |
-7.69 |
3 |
4 |
0 |
56 |
254.337 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.18 |
7.11 |
-49.39 |
2 |
4 |
0 |
54 |
253.329 |
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)
|
1.97 |
7.72 |
-7.83 |
3 |
4 |
0 |
56 |
254.337 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.97 |
6.69 |
-48.1 |
2 |
4 |
0 |
54 |
253.329 |
2 |
↓
|
|
|
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 |
8.16 |
-7.67 |
3 |
4 |
0 |
56 |
268.364 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.48 |
7.13 |
-45.29 |
2 |
4 |
0 |
54 |
267.356 |
2 |
↓
|
|
|
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)
|
2.74 |
8.91 |
-7.63 |
3 |
4 |
0 |
56 |
268.364 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.74 |
7.89 |
-49.72 |
2 |
4 |
0 |
54 |
267.356 |
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)
|
2.42 |
8.31 |
-7.5 |
3 |
4 |
0 |
56 |
268.364 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.42 |
7.29 |
-49.02 |
2 |
4 |
0 |
54 |
267.356 |
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)
|
1.75 |
6.26 |
-8.33 |
3 |
4 |
0 |
56 |
240.31 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
1.75 |
5.29 |
-49.1 |
2 |
4 |
0 |
54 |
239.302 |
1 |
↓
|
|
|
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)
|
2.12 |
7.14 |
-8.02 |
3 |
4 |
0 |
56 |
254.337 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.12 |
6.17 |
-47.76 |
2 |
4 |
0 |
54 |
253.329 |
2 |
↓
|
|
|
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)
|
2.62 |
7.9 |
-7.78 |
3 |
4 |
0 |
56 |
268.364 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.62 |
6.93 |
-46.95 |
2 |
4 |
0 |
54 |
267.356 |
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)
|
2.42 |
7.79 |
-7.78 |
3 |
4 |
0 |
56 |
268.364 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.42 |
6.82 |
-44.87 |
2 |
4 |
0 |
54 |
267.356 |
2 |
↓
|
|
|
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)
|
2.93 |
8.07 |
-8.12 |
3 |
4 |
0 |
56 |
282.391 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.93 |
7.1 |
-42.78 |
2 |
4 |
0 |
54 |
281.383 |
2 |
↓
|
|
|
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)
|
2.87 |
8.02 |
-7.56 |
3 |
4 |
0 |
56 |
282.391 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.87 |
7.3 |
-46.92 |
2 |
4 |
0 |
54 |
281.383 |
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)
|
3.18 |
8.68 |
-7.75 |
3 |
4 |
0 |
56 |
282.391 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.18 |
7.71 |
-47.42 |
2 |
4 |
0 |
54 |
281.383 |
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)
|
1.94 |
7.93 |
-7.91 |
3 |
4 |
0 |
56 |
252.321 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.94 |
6.9 |
-49.36 |
2 |
4 |
0 |
54 |
251.313 |
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)
|
1.46 |
7.89 |
-8.99 |
3 |
4 |
0 |
56 |
250.305 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.46 |
6.86 |
-49.21 |
2 |
4 |
0 |
54 |
249.297 |
2 |
↓
|
|
|
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)
|
2.39 |
7.73 |
-7.93 |
3 |
4 |
0 |
56 |
266.348 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.39 |
6.76 |
-47.36 |
2 |
4 |
0 |
54 |
265.34 |
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)
|
1.90 |
7.7 |
-9.22 |
3 |
4 |
0 |
56 |
264.332 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.90 |
6.73 |
-46.9 |
2 |
4 |
0 |
54 |
263.324 |
2 |
↓
|
|
|
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 |
6.84 |
-8.02 |
3 |
4 |
0 |
56 |
254.337 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.25 |
6.3 |
-49.06 |
2 |
4 |
0 |
54 |
253.329 |
2 |
↓
|
|
|
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)
|
2.62 |
7.71 |
-7.66 |
3 |
4 |
0 |
56 |
268.364 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.62 |
7.23 |
-47.75 |
2 |
4 |
0 |
54 |
267.356 |
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)
|
3.13 |
8.48 |
-7.39 |
3 |
4 |
0 |
56 |
282.391 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.13 |
7.99 |
-46.91 |
2 |
4 |
0 |
54 |
281.383 |
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 |
8.32 |
-7.38 |
3 |
4 |
0 |
56 |
282.391 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.92 |
7.83 |
-44.69 |
2 |
4 |
0 |
54 |
281.383 |
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)
|
2.89 |
8.27 |
-7.55 |
3 |
4 |
0 |
56 |
280.375 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.89 |
7.78 |
-47.29 |
2 |
4 |
0 |
54 |
279.367 |
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)
|
2.41 |
8.24 |
-8.76 |
3 |
4 |
0 |
56 |
278.359 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.41 |
8.29 |
-50.23 |
2 |
4 |
0 |
54 |
277.351 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.41 |
7.75 |
-46.75 |
2 |
4 |
0 |
54 |
277.351 |
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)
|
2.81 |
7.62 |
-7.8 |
3 |
4 |
0 |
56 |
268.364 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.81 |
7.09 |
-48.89 |
2 |
4 |
0 |
54 |
267.356 |
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)
|
3.18 |
8.49 |
-7.48 |
3 |
4 |
0 |
56 |
282.391 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.18 |
7.99 |
-47.68 |
2 |
4 |
0 |
54 |
281.383 |
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)
|
2.49 |
7.54 |
-7.8 |
3 |
4 |
0 |
56 |
268.364 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.49 |
6.67 |
-48.07 |
2 |
4 |
0 |
54 |
267.356 |
2 |
↓
|
|
|
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)
|
3.07 |
7.64 |
-7.63 |
3 |
4 |
0 |
56 |
282.391 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
3.07 |
6.81 |
-47.45 |
2 |
4 |
0 |
54 |
281.383 |
2 |
↓
|
|