|
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)
|
-0.12 |
2.26 |
-10.9 |
1 |
5 |
0 |
53 |
290.363 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
-0.12 |
4.6 |
-45.09 |
2 |
5 |
1 |
54 |
291.371 |
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)
|
-0.12 |
2.38 |
-10.21 |
1 |
5 |
0 |
53 |
290.363 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
-0.12 |
4.65 |
-44.36 |
2 |
5 |
1 |
54 |
291.371 |
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)
|
-0.12 |
2.08 |
-11.8 |
1 |
5 |
0 |
53 |
290.363 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
-0.12 |
4.4 |
-42.4 |
2 |
5 |
1 |
54 |
291.371 |
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)
|
-0.12 |
2.2 |
-11.63 |
1 |
5 |
0 |
53 |
290.363 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
-0.12 |
4.45 |
-42.22 |
2 |
5 |
1 |
54 |
291.371 |
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)
|
-0.01 |
2.98 |
-11.49 |
1 |
5 |
0 |
53 |
304.39 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
-0.01 |
5.24 |
-42.23 |
2 |
5 |
1 |
54 |
305.398 |
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)
|
-0.01 |
3.04 |
-10.83 |
1 |
5 |
0 |
53 |
304.39 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
-0.01 |
5.34 |
-45.49 |
2 |
5 |
1 |
54 |
305.398 |
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)
|
-0.01 |
2.8 |
-9.94 |
1 |
5 |
0 |
53 |
304.39 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
-0.01 |
5.1 |
-48.42 |
2 |
5 |
1 |
54 |
305.398 |
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)
|
-0.01 |
2.99 |
-11.35 |
1 |
5 |
0 |
53 |
304.39 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
-0.01 |
5.3 |
-42.24 |
2 |
5 |
1 |
54 |
305.398 |
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)
|
0.32 |
3.52 |
-11.1 |
1 |
5 |
0 |
53 |
318.417 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
0.32 |
5.72 |
-40.21 |
2 |
5 |
1 |
54 |
319.425 |
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)
|
0.32 |
3.43 |
-11.25 |
1 |
5 |
0 |
53 |
318.417 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
0.32 |
5.63 |
-40.42 |
2 |
5 |
1 |
54 |
319.425 |
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)
|
0.32 |
3.36 |
-9.73 |
1 |
5 |
0 |
53 |
318.417 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
0.32 |
5.58 |
-45.64 |
2 |
5 |
1 |
54 |
319.425 |
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)
|
0.32 |
3.7 |
-9.8 |
1 |
5 |
0 |
53 |
318.417 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
0.32 |
5.91 |
-42.92 |
2 |
5 |
1 |
54 |
319.425 |
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 |
2.92 |
-9.98 |
1 |
5 |
0 |
53 |
304.39 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
0.21 |
5.14 |
-42.63 |
2 |
5 |
1 |
54 |
305.398 |
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 |
3.13 |
-11.08 |
1 |
5 |
0 |
53 |
304.39 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
0.21 |
5.31 |
-39.72 |
2 |
5 |
1 |
54 |
305.398 |
4 |
↓
|
|