|
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)
|
0.07 |
3.46 |
-57.61 |
1 |
7 |
0 |
87 |
254.29 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
0.07 |
1.19 |
-50.08 |
0 |
7 |
-1 |
86 |
253.282 |
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)
|
0.29 |
0.83 |
-46.97 |
2 |
5 |
1 |
59 |
197.262 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.29 |
-0.51 |
-8.34 |
1 |
5 |
0 |
54 |
196.254 |
2 |
↓
|
|
|
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)
|
0.29 |
0.48 |
-51.86 |
2 |
5 |
1 |
59 |
197.262 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.29 |
-0.88 |
-9.22 |
1 |
5 |
0 |
54 |
196.254 |
2 |
↓
|
|
|
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)
|
0.97 |
1.59 |
-43.66 |
2 |
5 |
1 |
59 |
211.289 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.97 |
0.41 |
-8.43 |
1 |
5 |
0 |
54 |
210.281 |
2 |
↓
|
|
|
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)
|
0.97 |
1.89 |
-45 |
2 |
5 |
1 |
59 |
211.289 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.97 |
0.7 |
-8.5 |
1 |
5 |
0 |
54 |
210.281 |
2 |
↓
|
|
|
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)
|
0.97 |
1.89 |
-44.38 |
2 |
5 |
1 |
59 |
211.289 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.97 |
0.7 |
-8.34 |
1 |
5 |
0 |
54 |
210.281 |
2 |
↓
|
|
|
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)
|
0.62 |
0.8 |
-44.88 |
2 |
5 |
1 |
59 |
211.289 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.62 |
-0.54 |
-9.35 |
1 |
5 |
0 |
54 |
210.281 |
2 |
↓
|
|
|
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)
|
0.62 |
1.28 |
-46.95 |
2 |
5 |
1 |
59 |
211.289 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.62 |
0.11 |
-7.9 |
1 |
5 |
0 |
54 |
210.281 |
2 |
↓
|
|
|
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)
|
0.62 |
1.04 |
-49.71 |
2 |
5 |
1 |
59 |
211.289 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.62 |
-0.11 |
-8.41 |
1 |
5 |
0 |
54 |
210.281 |
2 |
↓
|
|
|
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)
|
-0.08 |
-2.77 |
-10.48 |
1 |
6 |
0 |
66 |
226.28 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
-0.08 |
-0.44 |
-44.64 |
2 |
6 |
1 |
67 |
227.288 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
-0.08 |
-0.54 |
-47.76 |
2 |
6 |
1 |
67 |
227.288 |
4 |
↓
|
|