|
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 |
9.05 |
-38.87 |
2 |
4 |
1 |
48 |
298.341 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
3.05 |
8.61 |
-22.17 |
1 |
4 |
0 |
46 |
297.333 |
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)
|
3.70 |
9.6 |
-35.89 |
2 |
4 |
1 |
48 |
359.247 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
3.70 |
9.16 |
-18.76 |
1 |
4 |
0 |
46 |
358.239 |
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)
|
4.66 |
10.98 |
-36.03 |
2 |
4 |
1 |
48 |
416.345 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
4.66 |
10.55 |
-15.66 |
1 |
4 |
0 |
46 |
415.337 |
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)
|
2.87 |
9.67 |
-44.95 |
2 |
7 |
1 |
93 |
325.348 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.87 |
9.23 |
-24.57 |
1 |
7 |
0 |
92 |
324.34 |
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)
|
2.99 |
-0.04 |
-16.93 |
1 |
6 |
0 |
65 |
359.813 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
2.99 |
8.18 |
-37.47 |
2 |
6 |
1 |
66 |
360.821 |
6 |
↓
|
|
|
Analogs
-
39261799
-
-
2960956
-
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)
|
2.79 |
8.02 |
-15.68 |
1 |
4 |
0 |
46 |
301.296 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.79 |
8.45 |
-36.1 |
2 |
4 |
1 |
48 |
302.304 |
4 |
↓
|
|
|
Analogs
-
25526939
-
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)
|
2.56 |
-0.08 |
-20.63 |
1 |
6 |
0 |
65 |
339.395 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.56 |
8.46 |
-40.2 |
2 |
6 |
1 |
66 |
340.403 |
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)
|
2.28 |
-1.32 |
-25.11 |
2 |
8 |
0 |
104 |
339.355 |
6 |
↓
|
|
|
Analogs
-
39261679
-
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)
|
3.79 |
9.51 |
-17.77 |
1 |
5 |
0 |
56 |
335.407 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
3.79 |
9.93 |
-36.25 |
2 |
5 |
1 |
57 |
336.415 |
7 |
↓
|
|
|
Analogs
-
25526204
-
-
25526939
-
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)
|
3.20 |
9.52 |
-20.66 |
1 |
6 |
0 |
65 |
365.433 |
9 |
↓
|
Mid
Mid (pH 6-8)
|
3.20 |
9.95 |
-40.21 |
2 |
6 |
1 |
66 |
366.441 |
9 |
↓
|
|