|
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)
|
0.58 |
5.42 |
-39.25 |
0 |
4 |
-1 |
60 |
224.261 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
0.58 |
3.55 |
-10.89 |
1 |
4 |
0 |
58 |
225.269 |
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)
|
0.58 |
5.4 |
-42.86 |
0 |
4 |
-1 |
60 |
224.261 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
0.58 |
3.39 |
-8.69 |
1 |
4 |
0 |
58 |
225.269 |
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)
|
0.58 |
5.59 |
-45.03 |
0 |
4 |
-1 |
60 |
224.261 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
0.58 |
3.63 |
-10.33 |
1 |
4 |
0 |
58 |
225.269 |
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)
|
0.58 |
5.29 |
-46.6 |
0 |
4 |
-1 |
60 |
224.261 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
0.58 |
3.35 |
-13.48 |
1 |
4 |
0 |
58 |
225.269 |
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)
|
0.96 |
6.4 |
-39.35 |
0 |
4 |
-1 |
60 |
238.288 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
0.96 |
4.54 |
-10.67 |
1 |
4 |
0 |
58 |
239.296 |
3 |
↓
|
|
|
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)
|
0.96 |
6.34 |
-43.23 |
0 |
4 |
-1 |
60 |
238.288 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
0.96 |
4.33 |
-8.63 |
1 |
4 |
0 |
58 |
239.296 |
3 |
↓
|
|
|
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)
|
0.96 |
6.58 |
-45.78 |
0 |
4 |
-1 |
60 |
238.288 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
0.96 |
4.62 |
-10.16 |
1 |
4 |
0 |
58 |
239.296 |
3 |
↓
|
|
|
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)
|
0.96 |
6.27 |
-46.62 |
0 |
4 |
-1 |
60 |
238.288 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
0.96 |
4.01 |
-13.37 |
1 |
4 |
0 |
58 |
239.296 |
3 |
↓
|
|
|
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)
|
-0.17 |
2.53 |
-52.69 |
3 |
3 |
1 |
48 |
197.283 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
-0.17 |
2.24 |
-6.85 |
2 |
3 |
0 |
46 |
196.275 |
1 |
↓
|
|
|
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)
|
-0.17 |
2.09 |
-57.85 |
3 |
3 |
1 |
48 |
197.283 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
-0.17 |
1.81 |
-7.06 |
2 |
3 |
0 |
46 |
196.275 |
1 |
↓
|
|
|
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)
|
-0.17 |
2.37 |
-55.98 |
3 |
3 |
1 |
48 |
197.283 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
-0.17 |
2.08 |
-8.2 |
2 |
3 |
0 |
46 |
196.275 |
1 |
↓
|
|
|
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)
|
-0.17 |
2.4 |
-49.29 |
3 |
3 |
1 |
48 |
197.283 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
-0.17 |
2.11 |
-7.92 |
2 |
3 |
0 |
46 |
196.275 |
1 |
↓
|
|
|
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)
|
0.27 |
4.32 |
-53.53 |
3 |
3 |
1 |
48 |
225.337 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
0.27 |
4.44 |
-7.43 |
2 |
3 |
0 |
46 |
224.329 |
1 |
↓
|
|
|
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)
|
0.27 |
3.79 |
-58.68 |
3 |
3 |
1 |
48 |
225.337 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
0.27 |
3.63 |
-7.77 |
2 |
3 |
0 |
46 |
224.329 |
1 |
↓
|
|
|
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)
|
0.27 |
4.36 |
-58.82 |
3 |
3 |
1 |
48 |
225.337 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
0.27 |
4.07 |
-9.14 |
2 |
3 |
0 |
46 |
224.329 |
1 |
↓
|
|
|
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)
|
0.27 |
3.81 |
-49.5 |
3 |
3 |
1 |
48 |
225.337 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
0.27 |
3.53 |
-8.94 |
2 |
3 |
0 |
46 |
224.329 |
1 |
↓
|
|
|
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)
|
0.20 |
3.51 |
-52.69 |
3 |
3 |
1 |
48 |
211.31 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.20 |
3.23 |
-6.73 |
2 |
3 |
0 |
46 |
210.302 |
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)
|
0.20 |
3.04 |
-57.21 |
3 |
3 |
1 |
48 |
211.31 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.20 |
2.75 |
-6.92 |
2 |
3 |
0 |
46 |
210.302 |
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)
|
0.20 |
3.35 |
-55.96 |
3 |
3 |
1 |
48 |
211.31 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.20 |
3.06 |
-8.15 |
2 |
3 |
0 |
46 |
210.302 |
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)
|
0.20 |
3.34 |
-49.29 |
3 |
3 |
1 |
48 |
211.31 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.20 |
3.09 |
-7.7 |
2 |
3 |
0 |
46 |
210.302 |
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)
|
0.65 |
5.33 |
-53.13 |
3 |
3 |
1 |
48 |
239.364 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.65 |
5.38 |
-7.11 |
2 |
3 |
0 |
46 |
238.356 |
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)
|
0.65 |
4.32 |
-58.35 |
3 |
3 |
1 |
48 |
239.364 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.65 |
4.52 |
-7.54 |
2 |
3 |
0 |
46 |
238.356 |
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)
|
0.65 |
5.34 |
-58.42 |
3 |
3 |
1 |
48 |
239.364 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.65 |
5.04 |
-8.83 |
2 |
3 |
0 |
46 |
238.356 |
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)
|
0.65 |
4.82 |
-49.29 |
3 |
3 |
1 |
48 |
239.364 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.65 |
4.57 |
-8.68 |
2 |
3 |
0 |
46 |
238.356 |
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)
|
0.71 |
4.27 |
-52.94 |
3 |
3 |
1 |
48 |
225.337 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.71 |
3.99 |
-6.66 |
2 |
3 |
0 |
46 |
224.329 |
3 |
↓
|
|
|
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)
|
0.71 |
3.8 |
-57.45 |
3 |
3 |
1 |
48 |
225.337 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.71 |
3.51 |
-6.87 |
2 |
3 |
0 |
46 |
224.329 |
3 |
↓
|
|
|
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)
|
0.71 |
4.11 |
-56.44 |
3 |
3 |
1 |
48 |
225.337 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.71 |
3.82 |
-8.09 |
2 |
3 |
0 |
46 |
224.329 |
3 |
↓
|
|
|
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)
|
0.71 |
4.1 |
-49.44 |
3 |
3 |
1 |
48 |
225.337 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.71 |
3.84 |
-7.68 |
2 |
3 |
0 |
46 |
224.329 |
3 |
↓
|
|
|
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)
|
0.50 |
4.07 |
-52.18 |
3 |
3 |
1 |
48 |
225.337 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.50 |
3.79 |
-6.21 |
2 |
3 |
0 |
46 |
224.329 |
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)
|
0.50 |
3.42 |
-57.13 |
3 |
3 |
1 |
48 |
225.337 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.50 |
3.59 |
-6.09 |
2 |
3 |
0 |
46 |
224.329 |
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)
|
0.50 |
3.9 |
-55.95 |
3 |
3 |
1 |
48 |
225.337 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.50 |
3.62 |
-7.54 |
2 |
3 |
0 |
46 |
224.329 |
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)
|
0.50 |
4.05 |
-52.15 |
3 |
3 |
1 |
48 |
225.337 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.50 |
3.44 |
-7.13 |
2 |
3 |
0 |
46 |
224.329 |
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)
|
1.01 |
4.28 |
-51.74 |
3 |
3 |
1 |
48 |
239.364 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.01 |
3.97 |
-5.76 |
2 |
3 |
0 |
46 |
238.356 |
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)
|
1.01 |
4.13 |
-55.41 |
3 |
3 |
1 |
48 |
239.364 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.01 |
3.24 |
-6.44 |
2 |
3 |
0 |
46 |
238.356 |
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)
|
1.01 |
4.12 |
-55.37 |
3 |
3 |
1 |
48 |
239.364 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.01 |
3.8 |
-7.23 |
2 |
3 |
0 |
46 |
238.356 |
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)
|
1.01 |
4.28 |
-51.69 |
3 |
3 |
1 |
48 |
239.364 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.01 |
3.64 |
-7.13 |
2 |
3 |
0 |
46 |
238.356 |
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)
|
0.95 |
4.82 |
-53.11 |
3 |
3 |
1 |
48 |
239.364 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.95 |
4.53 |
-6.04 |
2 |
3 |
0 |
46 |
238.356 |
3 |
↓
|
|
|
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)
|
0.95 |
4.42 |
-57.08 |
3 |
3 |
1 |
48 |
239.364 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.95 |
4.18 |
-6.76 |
2 |
3 |
0 |
46 |
238.356 |
3 |
↓
|
|
|
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)
|
0.95 |
4.66 |
-56.36 |
3 |
3 |
1 |
48 |
239.364 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.95 |
4.36 |
-7.47 |
2 |
3 |
0 |
46 |
238.356 |
3 |
↓
|
|
|
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)
|
0.95 |
4.76 |
-49.02 |
3 |
3 |
1 |
48 |
239.364 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.95 |
4.48 |
-7.57 |
2 |
3 |
0 |
46 |
238.356 |
3 |
↓
|
|
|
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)
|
-0.19 |
2.67 |
-49.54 |
3 |
4 |
1 |
57 |
241.336 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
-0.19 |
2.39 |
-6.26 |
2 |
4 |
0 |
56 |
240.328 |
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)
|
-0.19 |
2.11 |
-58.87 |
3 |
4 |
1 |
57 |
241.336 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
-0.19 |
1.82 |
-8.97 |
2 |
4 |
0 |
56 |
240.328 |
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)
|
-0.19 |
2.5 |
-51.42 |
3 |
4 |
1 |
57 |
241.336 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
-0.19 |
2.21 |
-7.61 |
2 |
4 |
0 |
56 |
240.328 |
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)
|
-0.19 |
2.47 |
-51.14 |
3 |
4 |
1 |
57 |
241.336 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
-0.19 |
2.17 |
-9.78 |
2 |
4 |
0 |
56 |
240.328 |
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)
|
1.15 |
6.09 |
-53.39 |
3 |
3 |
1 |
48 |
253.391 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.15 |
6.14 |
-7.04 |
2 |
3 |
0 |
46 |
252.383 |
3 |
↓
|
|
|
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)
|
1.15 |
5.03 |
-58.02 |
3 |
3 |
1 |
48 |
253.391 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.15 |
5.28 |
-7.49 |
2 |
3 |
0 |
46 |
252.383 |
3 |
↓
|
|
|
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)
|
1.15 |
6.09 |
-58.88 |
3 |
3 |
1 |
48 |
253.391 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.15 |
5.8 |
-8.82 |
2 |
3 |
0 |
46 |
252.383 |
3 |
↓
|
|
|
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)
|
1.15 |
5.58 |
-49.31 |
3 |
3 |
1 |
48 |
253.391 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.15 |
5.32 |
-8.61 |
2 |
3 |
0 |
46 |
252.383 |
3 |
↓
|
|
|
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)
|
0.94 |
5.75 |
-52.62 |
3 |
3 |
1 |
48 |
253.391 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.94 |
5.75 |
-6.47 |
2 |
3 |
0 |
46 |
252.383 |
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)
|
0.94 |
5.14 |
-57.82 |
3 |
3 |
1 |
48 |
253.391 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.94 |
5.35 |
-6.37 |
2 |
3 |
0 |
46 |
252.383 |
2 |
↓
|
|