|
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)
|
0.58 |
2.99 |
-12.24 |
3 |
6 |
0 |
78 |
247.302 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
-3.91 |
2.45 |
-127.8 |
4 |
6 |
2 |
78 |
249.318 |
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)
|
-0.23 |
-0.09 |
-15.34 |
4 |
6 |
0 |
89 |
205.221 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
-0.67 |
-1.94 |
-55.97 |
4 |
6 |
1 |
87 |
206.229 |
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)
|
0.21 |
2.41 |
-12.22 |
3 |
6 |
0 |
78 |
233.275 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
-4.24 |
1.8 |
-127.9 |
4 |
6 |
2 |
78 |
235.291 |
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)
|
-0.16 |
1.54 |
-12.72 |
3 |
6 |
0 |
78 |
219.248 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
-4.50 |
0.91 |
-128.07 |
4 |
6 |
2 |
78 |
221.264 |
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)
|
0.72 |
3.16 |
-12.13 |
3 |
6 |
0 |
78 |
247.302 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
-3.77 |
2.56 |
-129.47 |
4 |
6 |
2 |
78 |
249.318 |
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)
|
0.51 |
1.67 |
-11.38 |
4 |
6 |
0 |
89 |
233.275 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
-3.98 |
1.14 |
-127.37 |
5 |
6 |
2 |
88 |
235.291 |
3 |
↓
|
|
|
Analogs
-
35764534
-
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)
|
-0.30 |
-1.41 |
-14.51 |
5 |
6 |
0 |
100 |
191.194 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.30 |
-1.56 |
-54.71 |
6 |
6 |
1 |
101 |
192.202 |
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)
|
0.15 |
1.1 |
-11.41 |
4 |
6 |
0 |
89 |
219.248 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
-4.29 |
0.49 |
-127.42 |
5 |
6 |
2 |
88 |
221.264 |
3 |
↓
|
|
|
Analogs
-
35764532
-
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)
|
-0.23 |
0.22 |
-11.87 |
4 |
6 |
0 |
89 |
205.221 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
-4.54 |
-0.4 |
-127.58 |
5 |
6 |
2 |
88 |
207.237 |
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)
|
0.65 |
1.85 |
-11.26 |
4 |
6 |
0 |
89 |
233.275 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
-3.84 |
1.25 |
-128.98 |
5 |
6 |
2 |
88 |
235.291 |
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)
|
0.95 |
3.86 |
-12.14 |
3 |
6 |
0 |
78 |
261.329 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
-3.53 |
3.35 |
-127.87 |
4 |
6 |
2 |
78 |
263.345 |
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)
|
0.15 |
0.77 |
-15.27 |
4 |
6 |
0 |
89 |
219.248 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
-0.29 |
-1.07 |
-55.79 |
4 |
6 |
1 |
87 |
220.256 |
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)
|
0.59 |
3.28 |
-12.12 |
3 |
6 |
0 |
78 |
247.302 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
-3.90 |
2.68 |
-127.89 |
4 |
6 |
2 |
78 |
249.318 |
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)
|
0.21 |
2.41 |
-12.48 |
3 |
6 |
0 |
78 |
233.275 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
-4.24 |
1.81 |
-127.85 |
4 |
6 |
2 |
78 |
235.291 |
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)
|
1.09 |
4.03 |
-11.98 |
3 |
6 |
0 |
78 |
261.329 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
-3.39 |
3.43 |
-129.47 |
4 |
6 |
2 |
78 |
263.345 |
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)
|
0.95 |
2.9 |
-12.01 |
4 |
6 |
0 |
89 |
261.329 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
-3.53 |
2.3 |
-127.95 |
5 |
6 |
2 |
88 |
263.345 |
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)
|
0.15 |
-0.21 |
-13.71 |
5 |
6 |
0 |
100 |
219.248 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
0.15 |
-0.36 |
-54.75 |
6 |
6 |
1 |
101 |
220.256 |
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)
|
0.59 |
2.63 |
-14.05 |
4 |
6 |
0 |
89 |
247.302 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
-3.90 |
1.61 |
-127.72 |
5 |
6 |
2 |
88 |
249.318 |
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)
|
0.21 |
1.52 |
-14.34 |
4 |
6 |
0 |
89 |
233.275 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
-4.24 |
0.75 |
-128.03 |
5 |
6 |
2 |
88 |
235.291 |
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)
|
1.09 |
3.36 |
-13.26 |
4 |
6 |
0 |
89 |
261.329 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
-3.39 |
2.37 |
-129.3 |
5 |
6 |
2 |
88 |
263.345 |
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)
|
0.22 |
4.67 |
-60.9 |
3 |
7 |
1 |
84 |
290.347 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
0.22 |
2.2 |
-24.66 |
2 |
7 |
0 |
83 |
289.339 |
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)
|
1.25 |
4.6 |
-17.45 |
2 |
6 |
0 |
80 |
274.324 |
4 |
↓
|
|
|
Analogs
-
37844867
-
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)
|
2.28 |
4.67 |
-14.64 |
2 |
5 |
0 |
63 |
311.183 |
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)
|
-0.24 |
-0.19 |
-14.59 |
4 |
7 |
0 |
98 |
249.274 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.69 |
-0.82 |
-43.28 |
4 |
7 |
1 |
96 |
250.282 |
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)
|
-0.18 |
1.44 |
-11.96 |
3 |
7 |
0 |
87 |
263.301 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
-4.51 |
1.04 |
-37.56 |
3 |
7 |
1 |
85 |
264.309 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.18 |
1.28 |
-56.59 |
4 |
7 |
1 |
89 |
264.309 |
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)
|
0.20 |
2.32 |
-11.53 |
3 |
7 |
0 |
87 |
277.328 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
-4.25 |
1.93 |
-36.89 |
3 |
7 |
1 |
85 |
278.336 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
0.20 |
2.16 |
-56.48 |
4 |
7 |
1 |
89 |
278.336 |
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)
|
0.70 |
3.07 |
-11.37 |
3 |
7 |
0 |
87 |
291.355 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
-3.79 |
2.69 |
-37.27 |
3 |
7 |
1 |
85 |
292.363 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
0.70 |
2.92 |
-56.67 |
4 |
7 |
1 |
89 |
292.363 |
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)
|
0.56 |
2.89 |
-11.5 |
3 |
7 |
0 |
87 |
291.355 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
-3.92 |
2.58 |
-36.48 |
3 |
7 |
1 |
85 |
292.363 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
0.56 |
2.73 |
-56.35 |
4 |
7 |
1 |
89 |
292.363 |
6 |
↓
|
|