|
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)
|
1.41 |
6.21 |
-6.2 |
0 |
3 |
0 |
33 |
246.354 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.41 |
8.37 |
-44.4 |
1 |
3 |
1 |
34 |
247.362 |
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)
|
1.41 |
5.92 |
-9.02 |
0 |
3 |
0 |
33 |
246.354 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.41 |
8.14 |
-47.83 |
1 |
3 |
1 |
34 |
247.362 |
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)
|
1.41 |
6.04 |
-6.07 |
0 |
3 |
0 |
33 |
246.354 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.41 |
8.14 |
-44.13 |
1 |
3 |
1 |
34 |
247.362 |
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)
|
1.41 |
6.65 |
-7.06 |
0 |
3 |
0 |
33 |
246.354 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.41 |
8.55 |
-40.4 |
1 |
3 |
1 |
34 |
247.362 |
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)
|
2.10 |
6.85 |
-6.05 |
0 |
3 |
0 |
33 |
260.381 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.10 |
9.01 |
-44.8 |
1 |
3 |
1 |
34 |
261.389 |
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)
|
2.10 |
6.61 |
-7.91 |
0 |
3 |
0 |
33 |
260.381 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.10 |
8.75 |
-46.14 |
1 |
3 |
1 |
34 |
261.389 |
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)
|
2.10 |
6.56 |
-8.98 |
0 |
3 |
0 |
33 |
260.381 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.10 |
8.78 |
-48.22 |
1 |
3 |
1 |
34 |
261.389 |
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)
|
2.10 |
6.89 |
-6.06 |
0 |
3 |
0 |
33 |
260.381 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.10 |
9 |
-44.87 |
1 |
3 |
1 |
34 |
261.389 |
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)
|
2.66 |
8.05 |
-7.08 |
0 |
3 |
0 |
33 |
274.408 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
2.66 |
9.94 |
-40.91 |
1 |
3 |
1 |
34 |
275.416 |
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)
|
2.66 |
7.31 |
-8.96 |
0 |
3 |
0 |
33 |
274.408 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
2.66 |
9.53 |
-48.61 |
1 |
3 |
1 |
34 |
275.416 |
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)
|
2.66 |
7.39 |
-7.96 |
0 |
3 |
0 |
33 |
274.408 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
2.66 |
9.54 |
-46.39 |
1 |
3 |
1 |
34 |
275.416 |
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)
|
2.66 |
7.64 |
-6.07 |
0 |
3 |
0 |
33 |
274.408 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
2.66 |
9.75 |
-45.09 |
1 |
3 |
1 |
34 |
275.416 |
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)
|
2.74 |
8.05 |
-6.91 |
0 |
3 |
0 |
33 |
288.435 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.74 |
9.94 |
-41.5 |
1 |
3 |
1 |
34 |
289.443 |
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)
|
2.74 |
7.32 |
-8.81 |
0 |
3 |
0 |
33 |
288.435 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.74 |
9.54 |
-49.01 |
1 |
3 |
1 |
34 |
289.443 |
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)
|
2.74 |
7.32 |
-8.81 |
0 |
3 |
0 |
33 |
288.435 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.74 |
9.54 |
-49.03 |
1 |
3 |
1 |
34 |
289.443 |
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)
|
2.74 |
7.64 |
-5.96 |
0 |
3 |
0 |
33 |
288.435 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.74 |
9.75 |
-45.82 |
1 |
3 |
1 |
34 |
289.443 |
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)
|
1.79 |
9.22 |
-40.53 |
1 |
3 |
1 |
34 |
261.389 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
1.79 |
7.15 |
-6.59 |
0 |
3 |
0 |
33 |
260.381 |
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)
|
1.79 |
8.98 |
-39.66 |
1 |
3 |
1 |
34 |
261.389 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
1.79 |
7.35 |
-7.21 |
0 |
3 |
0 |
33 |
260.381 |
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)
|
2.47 |
9.81 |
-40.73 |
1 |
3 |
1 |
34 |
275.416 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
2.47 |
7.42 |
-5.85 |
0 |
3 |
0 |
33 |
274.408 |
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 |
9.44 |
-43.44 |
1 |
3 |
1 |
34 |
275.416 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
2.47 |
7.5 |
-7.67 |
0 |
3 |
0 |
33 |
274.408 |
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 |
9.28 |
-43.01 |
1 |
3 |
1 |
34 |
275.416 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
2.47 |
7.51 |
-7.66 |
0 |
3 |
0 |
33 |
274.408 |
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 |
9.21 |
-41.67 |
1 |
3 |
1 |
34 |
275.416 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
2.47 |
8.23 |
-7.36 |
0 |
3 |
0 |
33 |
274.408 |
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)
|
3.03 |
10.6 |
-41 |
1 |
3 |
1 |
34 |
289.443 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
3.03 |
8.99 |
-7.47 |
0 |
3 |
0 |
33 |
288.435 |
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)
|
3.03 |
10.19 |
-44.89 |
1 |
3 |
1 |
34 |
289.443 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
3.03 |
7.36 |
-8.79 |
0 |
3 |
0 |
33 |
288.435 |
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)
|
3.03 |
10.04 |
-43.47 |
1 |
3 |
1 |
34 |
289.443 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
3.03 |
8.27 |
-7.64 |
0 |
3 |
0 |
33 |
288.435 |
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)
|
3.03 |
9.98 |
-41.86 |
1 |
3 |
1 |
34 |
289.443 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
3.03 |
8.99 |
-7.43 |
0 |
3 |
0 |
33 |
288.435 |
7 |
↓
|
|