|
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)
|
1.61 |
9.4 |
-46.58 |
1 |
5 |
1 |
58 |
335.181 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.61 |
8.89 |
-20.1 |
0 |
5 |
0 |
57 |
334.173 |
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)
|
1.64 |
9.41 |
-44.25 |
1 |
5 |
1 |
58 |
335.181 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.64 |
8.9 |
-17.37 |
0 |
5 |
0 |
57 |
334.173 |
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)
|
0.85 |
8.79 |
-43.32 |
1 |
5 |
1 |
58 |
256.285 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
0.85 |
8.27 |
-18.01 |
0 |
5 |
0 |
57 |
255.277 |
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)
|
1.50 |
9.31 |
-44.32 |
1 |
5 |
1 |
58 |
290.73 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.50 |
8.79 |
-17.52 |
0 |
5 |
0 |
57 |
289.722 |
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)
|
1.27 |
9.46 |
-43.2 |
1 |
5 |
1 |
58 |
270.312 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.27 |
8.95 |
-17.61 |
0 |
5 |
0 |
57 |
269.304 |
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)
|
0.99 |
8.86 |
-40.84 |
1 |
5 |
1 |
58 |
274.275 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
0.99 |
8.34 |
-15.29 |
0 |
5 |
0 |
57 |
273.267 |
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)
|
0.02 |
8.86 |
-45.05 |
1 |
5 |
1 |
58 |
274.275 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
0.02 |
8.34 |
-18.12 |
0 |
5 |
0 |
57 |
273.267 |
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)
|
1.64 |
9.41 |
-40.3 |
1 |
5 |
1 |
58 |
335.181 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.64 |
8.9 |
-14.79 |
0 |
5 |
0 |
57 |
334.173 |
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)
|
1.25 |
9.1 |
-42.99 |
1 |
5 |
1 |
58 |
270.312 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.25 |
8.59 |
-17.29 |
0 |
5 |
0 |
57 |
269.304 |
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)
|
1.65 |
9.76 |
-45.94 |
1 |
5 |
1 |
58 |
284.339 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.65 |
9.25 |
-16.68 |
0 |
5 |
0 |
57 |
283.331 |
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)
|
1.65 |
9.63 |
-43.61 |
1 |
5 |
1 |
58 |
284.339 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.65 |
9.12 |
-17 |
0 |
5 |
0 |
57 |
283.331 |
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)
|
0.88 |
8.1 |
-41.06 |
1 |
6 |
1 |
67 |
286.311 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
0.88 |
7.59 |
-16.42 |
0 |
6 |
0 |
66 |
285.303 |
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)
|
1.50 |
9.31 |
-40.45 |
1 |
5 |
1 |
58 |
290.73 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.50 |
8.79 |
-15 |
0 |
5 |
0 |
57 |
289.722 |
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)
|
0.75 |
9.17 |
-37.74 |
1 |
5 |
1 |
58 |
353.171 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
0.75 |
8.66 |
-11.97 |
0 |
5 |
0 |
57 |
352.163 |
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)
|
1.61 |
9.12 |
-37.89 |
1 |
5 |
1 |
58 |
335.181 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.61 |
8.6 |
-13.87 |
0 |
5 |
0 |
57 |
334.173 |
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)
|
1.65 |
10.09 |
-42.44 |
1 |
5 |
1 |
58 |
284.339 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.65 |
9.58 |
-17.15 |
0 |
5 |
0 |
57 |
283.331 |
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)
|
0.88 |
8.09 |
-45.5 |
1 |
6 |
1 |
67 |
286.311 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
0.88 |
7.58 |
-19.04 |
0 |
6 |
0 |
66 |
285.303 |
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)
|
1.74 |
10.22 |
-43.23 |
1 |
5 |
1 |
58 |
284.339 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
1.74 |
9.71 |
-17.46 |
0 |
5 |
0 |
57 |
283.331 |
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)
|
1.65 |
9.76 |
-45.9 |
1 |
5 |
1 |
58 |
284.339 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.65 |
9.25 |
-17.09 |
0 |
5 |
0 |
57 |
283.331 |
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)
|
1.48 |
9.06 |
-38.15 |
1 |
5 |
1 |
58 |
290.73 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.48 |
8.54 |
-14.18 |
0 |
5 |
0 |
57 |
289.722 |
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)
|
0.11 |
8.83 |
-37.99 |
1 |
5 |
1 |
58 |
292.265 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
0.11 |
8.32 |
-12.76 |
0 |
5 |
0 |
57 |
291.257 |
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)
|
1.37 |
9.43 |
-37.58 |
1 |
5 |
1 |
58 |
288.302 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.37 |
8.91 |
-13.73 |
0 |
5 |
0 |
57 |
287.294 |
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)
|
2.01 |
9.72 |
-43.49 |
1 |
5 |
1 |
58 |
349.208 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.01 |
9.21 |
-16.27 |
0 |
5 |
0 |
57 |
348.2 |
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)
|
1.60 |
9.26 |
-40.04 |
1 |
5 |
1 |
58 |
308.72 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.60 |
8.75 |
-15.19 |
0 |
5 |
0 |
57 |
307.712 |
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)
|
1.08 |
8.93 |
-44.51 |
1 |
5 |
1 |
58 |
292.265 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.08 |
8.41 |
-17.43 |
0 |
5 |
0 |
57 |
291.257 |
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)
|
1.73 |
9.45 |
-42.36 |
1 |
5 |
1 |
58 |
353.171 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.73 |
8.93 |
-15.19 |
0 |
5 |
0 |
57 |
352.163 |
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)
|
1.48 |
9.29 |
-46.78 |
1 |
5 |
1 |
58 |
290.73 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.48 |
8.78 |
-20.28 |
0 |
5 |
0 |
57 |
289.722 |
4 |
↓
|
|