|
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)
|
-0.26 |
5.66 |
-61.45 |
1 |
7 |
1 |
77 |
343.473 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
-0.26 |
3.82 |
-28.21 |
0 |
7 |
0 |
76 |
342.465 |
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)
|
-0.26 |
5.41 |
-63.5 |
1 |
7 |
1 |
77 |
343.473 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
-0.26 |
3.57 |
-28.3 |
0 |
7 |
0 |
76 |
342.465 |
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)
|
-0.25 |
5.69 |
-63.54 |
1 |
7 |
1 |
77 |
343.473 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
-0.25 |
3.86 |
-28.9 |
0 |
7 |
0 |
76 |
342.465 |
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)
|
-0.04 |
7.12 |
-49.38 |
1 |
6 |
1 |
52 |
281.38 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
-0.04 |
5.29 |
-15.75 |
0 |
6 |
0 |
51 |
280.372 |
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)
|
0.03 |
7.02 |
-48.64 |
2 |
7 |
1 |
72 |
348.471 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
0.03 |
6.55 |
-19.73 |
1 |
7 |
0 |
70 |
347.463 |
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)
|
0.03 |
7.11 |
-49.69 |
2 |
7 |
1 |
72 |
348.471 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
0.03 |
6.55 |
-21.21 |
1 |
7 |
0 |
70 |
347.463 |
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)
|
0.87 |
8.6 |
-49.16 |
1 |
5 |
1 |
43 |
311.475 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
0.87 |
6.76 |
-14.74 |
0 |
5 |
0 |
41 |
310.467 |
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)
|
0.87 |
8.57 |
-49.99 |
1 |
5 |
1 |
43 |
311.475 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
0.87 |
6.72 |
-14.69 |
0 |
5 |
0 |
41 |
310.467 |
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)
|
1.23 |
9.12 |
-47.97 |
1 |
5 |
1 |
43 |
325.502 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
1.23 |
7.23 |
-14.47 |
0 |
5 |
0 |
41 |
324.494 |
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)
|
1.23 |
9.07 |
-49.61 |
1 |
5 |
1 |
43 |
325.502 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
1.23 |
7.17 |
-14.36 |
0 |
5 |
0 |
41 |
324.494 |
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 |
6.26 |
-49.32 |
1 |
6 |
1 |
52 |
267.353 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
-0.41 |
4.41 |
-15.86 |
0 |
6 |
0 |
51 |
266.345 |
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)
|
0.50 |
8.2 |
-48.94 |
1 |
5 |
1 |
43 |
297.448 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
0.50 |
6.36 |
-14.7 |
0 |
5 |
0 |
41 |
296.44 |
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)
|
0.51 |
7.67 |
-54.14 |
1 |
6 |
1 |
52 |
335.35 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
0.51 |
5.82 |
-19.34 |
0 |
6 |
0 |
51 |
334.342 |
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)
|
0.23 |
6.03 |
-47.55 |
2 |
6 |
1 |
55 |
348.393 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
0.23 |
4.19 |
-12.58 |
1 |
6 |
0 |
53 |
347.385 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
0.23 |
7.38 |
-106.12 |
3 |
6 |
2 |
59 |
349.401 |
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)
|
-0.26 |
5.42 |
-63.73 |
1 |
7 |
1 |
77 |
343.473 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
-0.26 |
3.53 |
-28.56 |
0 |
7 |
0 |
76 |
342.465 |
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)
|
0.17 |
6.4 |
-49.6 |
2 |
7 |
1 |
72 |
336.46 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
0.17 |
4.49 |
-12.39 |
1 |
7 |
0 |
70 |
335.452 |
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)
|
0.17 |
6.35 |
-47.96 |
2 |
7 |
1 |
72 |
336.46 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
0.17 |
4.44 |
-12.91 |
1 |
7 |
0 |
70 |
335.452 |
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 |
6.24 |
-49.71 |
2 |
7 |
1 |
72 |
334.444 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
-0.35 |
4.35 |
-12.25 |
1 |
7 |
0 |
70 |
333.436 |
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 |
6.14 |
-48.77 |
2 |
7 |
1 |
72 |
334.444 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
-0.35 |
4.24 |
-13.31 |
1 |
7 |
0 |
70 |
333.436 |
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)
|
0.32 |
7.64 |
-48.74 |
1 |
6 |
1 |
52 |
295.407 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
0.32 |
5.8 |
-15.31 |
0 |
6 |
0 |
51 |
294.399 |
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)
|
0.78 |
7.36 |
-47.34 |
1 |
6 |
1 |
52 |
349.377 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
0.78 |
5.53 |
-12.42 |
0 |
6 |
0 |
51 |
348.369 |
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)
|
0.68 |
9.72 |
-90.98 |
2 |
6 |
2 |
47 |
323.485 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
0.68 |
7.88 |
-45.28 |
1 |
6 |
1 |
46 |
322.477 |
7 |
↓
|
|