|
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)
|
2.49 |
6.09 |
-32.74 |
2 |
3 |
1 |
26 |
255.426 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.49 |
4.33 |
-0.67 |
1 |
3 |
0 |
24 |
254.418 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.49 |
5.08 |
-34.04 |
2 |
3 |
1 |
29 |
255.426 |
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)
|
2.49 |
5.35 |
-32.67 |
2 |
3 |
1 |
26 |
255.426 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.49 |
3.51 |
-0.93 |
1 |
3 |
0 |
24 |
254.418 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.49 |
4.63 |
-34.81 |
2 |
3 |
1 |
29 |
255.426 |
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)
|
2.49 |
5.45 |
-29.51 |
2 |
3 |
1 |
26 |
255.426 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.49 |
4.58 |
-34.98 |
2 |
3 |
1 |
29 |
255.426 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.49 |
3.03 |
-1.33 |
1 |
3 |
0 |
24 |
254.418 |
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)
|
2.49 |
5.99 |
-29.69 |
2 |
3 |
1 |
26 |
255.426 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.49 |
3.62 |
-1.15 |
1 |
3 |
0 |
24 |
254.418 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.49 |
5.13 |
-34.08 |
2 |
3 |
1 |
29 |
255.426 |
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)
|
2.11 |
5.2 |
-32.56 |
2 |
3 |
1 |
26 |
241.399 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.11 |
3.43 |
-0.81 |
1 |
3 |
0 |
24 |
240.391 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.11 |
6.16 |
-113.17 |
3 |
3 |
2 |
30 |
242.407 |
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)
|
2.11 |
4.42 |
-32.49 |
2 |
3 |
1 |
26 |
241.399 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.11 |
2.58 |
-1.11 |
1 |
3 |
0 |
24 |
240.391 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.11 |
5.71 |
-114.67 |
3 |
3 |
2 |
30 |
242.407 |
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)
|
2.11 |
4.54 |
-29.34 |
2 |
3 |
1 |
26 |
241.399 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.11 |
2.18 |
-1.51 |
1 |
3 |
0 |
24 |
240.391 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.11 |
5.71 |
-114.67 |
3 |
3 |
2 |
30 |
242.407 |
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)
|
2.11 |
5.06 |
-29.41 |
2 |
3 |
1 |
26 |
241.399 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.11 |
2.69 |
-1.35 |
1 |
3 |
0 |
24 |
240.391 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.11 |
6.15 |
-113.23 |
3 |
3 |
2 |
30 |
242.407 |
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)
|
1.21 |
4.15 |
-113.48 |
4 |
3 |
2 |
41 |
228.38 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.21 |
2.21 |
-1.4 |
2 |
3 |
0 |
38 |
226.364 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.21 |
2.68 |
-43.03 |
3 |
3 |
1 |
40 |
227.372 |
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)
|
1.21 |
3.94 |
-121.9 |
4 |
3 |
2 |
41 |
228.38 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.21 |
1.7 |
-1.5 |
2 |
3 |
0 |
38 |
226.364 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.21 |
1.99 |
-41.3 |
3 |
3 |
1 |
40 |
227.372 |
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)
|
1.21 |
3.94 |
-121.94 |
4 |
3 |
2 |
41 |
228.38 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.21 |
1.96 |
-41.49 |
3 |
3 |
1 |
40 |
227.372 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.21 |
1.29 |
-1.77 |
2 |
3 |
0 |
38 |
226.364 |
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)
|
1.21 |
4.52 |
-119.14 |
4 |
3 |
2 |
41 |
228.38 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.21 |
1.75 |
-1.54 |
2 |
3 |
0 |
38 |
226.364 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.21 |
2.69 |
-43.01 |
3 |
3 |
1 |
40 |
227.372 |
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)
|
2.99 |
6.85 |
-33.04 |
2 |
3 |
1 |
26 |
269.453 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.99 |
5.11 |
-0.56 |
1 |
3 |
0 |
24 |
268.445 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.99 |
5.89 |
-34.61 |
2 |
3 |
1 |
29 |
269.453 |
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)
|
2.99 |
6.2 |
-29.83 |
2 |
3 |
1 |
26 |
269.453 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.99 |
3.83 |
-1.22 |
1 |
3 |
0 |
24 |
268.445 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.99 |
5.39 |
-35.53 |
2 |
3 |
1 |
29 |
269.453 |
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)
|
2.99 |
6.13 |
-32.89 |
2 |
3 |
1 |
26 |
269.453 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.99 |
4.3 |
-0.8 |
1 |
3 |
0 |
24 |
268.445 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.99 |
5.43 |
-35.48 |
2 |
3 |
1 |
29 |
269.453 |
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)
|
2.99 |
6.73 |
-29.96 |
2 |
3 |
1 |
26 |
269.453 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.99 |
4.38 |
-1.02 |
1 |
3 |
0 |
24 |
268.445 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.99 |
5.9 |
-34.61 |
2 |
3 |
1 |
29 |
269.453 |
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)
|
2.83 |
6.56 |
-33.31 |
2 |
3 |
1 |
26 |
269.453 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.83 |
4.84 |
-0.63 |
1 |
3 |
0 |
24 |
268.445 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.83 |
5.63 |
-34.08 |
2 |
3 |
1 |
29 |
269.453 |
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)
|
2.83 |
5.81 |
-33.12 |
2 |
3 |
1 |
26 |
269.453 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.83 |
5.15 |
-34.8 |
2 |
3 |
1 |
29 |
269.453 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.83 |
4.02 |
-0.86 |
1 |
3 |
0 |
24 |
268.445 |
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)
|
2.83 |
5.93 |
-30.08 |
2 |
3 |
1 |
26 |
269.453 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.83 |
5.05 |
-35.06 |
2 |
3 |
1 |
29 |
269.453 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.83 |
3.5 |
-1.22 |
1 |
3 |
0 |
24 |
268.445 |
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)
|
2.83 |
6.45 |
-30.24 |
2 |
3 |
1 |
26 |
269.453 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.83 |
5.55 |
-34.18 |
2 |
3 |
1 |
29 |
269.453 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.83 |
4.08 |
-1.06 |
1 |
3 |
0 |
24 |
268.445 |
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)
|
2.45 |
5.67 |
-33.15 |
2 |
3 |
1 |
26 |
255.426 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.45 |
3.92 |
-0.78 |
1 |
3 |
0 |
24 |
254.418 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
2.45 |
6.62 |
-114.67 |
3 |
3 |
2 |
30 |
256.434 |
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)
|
2.45 |
4.87 |
-32.98 |
2 |
3 |
1 |
26 |
255.426 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.45 |
3.08 |
-1.03 |
1 |
3 |
0 |
24 |
254.418 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
2.45 |
6.18 |
-116.03 |
3 |
3 |
2 |
30 |
256.434 |
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)
|
2.45 |
5.02 |
-29.81 |
2 |
3 |
1 |
26 |
255.426 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.45 |
2.57 |
-1.48 |
1 |
3 |
0 |
24 |
254.418 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
2.45 |
6.16 |
-116.08 |
3 |
3 |
2 |
30 |
256.434 |
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)
|
2.45 |
5.53 |
-29.89 |
2 |
3 |
1 |
26 |
255.426 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.45 |
3.16 |
-1.23 |
1 |
3 |
0 |
24 |
254.418 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
2.45 |
6.62 |
-114.7 |
3 |
3 |
2 |
30 |
256.434 |
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)
|
1.54 |
4.58 |
-115.57 |
4 |
3 |
2 |
41 |
242.407 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.54 |
2.76 |
-1.27 |
2 |
3 |
0 |
38 |
240.391 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.54 |
3.17 |
-43.19 |
3 |
3 |
1 |
40 |
241.399 |
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)
|
1.54 |
4.41 |
-123.33 |
4 |
3 |
2 |
41 |
242.407 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.54 |
2.55 |
-41.26 |
3 |
3 |
1 |
40 |
241.399 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.54 |
2.26 |
-1.37 |
2 |
3 |
0 |
38 |
240.391 |
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)
|
1.54 |
4.44 |
-123.5 |
4 |
3 |
2 |
41 |
242.407 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.54 |
1.76 |
-1.68 |
2 |
3 |
0 |
38 |
240.391 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.54 |
2.43 |
-41.52 |
3 |
3 |
1 |
40 |
241.399 |
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)
|
1.54 |
4.98 |
-120.35 |
4 |
3 |
2 |
41 |
242.407 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.54 |
3.17 |
-43.23 |
3 |
3 |
1 |
40 |
241.399 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.54 |
2.21 |
-1.49 |
2 |
3 |
0 |
38 |
240.391 |
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)
|
3.33 |
7.34 |
-33.64 |
2 |
3 |
1 |
26 |
283.48 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.33 |
6.34 |
-34.71 |
2 |
3 |
1 |
29 |
283.48 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.33 |
5.57 |
-0.51 |
1 |
3 |
0 |
24 |
282.472 |
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)
|
3.33 |
6.68 |
-30.35 |
2 |
3 |
1 |
26 |
283.48 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.33 |
5.89 |
-35.44 |
2 |
3 |
1 |
29 |
283.48 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.33 |
4.35 |
-1.18 |
1 |
3 |
0 |
24 |
282.472 |
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)
|
3.33 |
6.57 |
-33.44 |
2 |
3 |
1 |
26 |
283.48 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.33 |
5.81 |
-35.73 |
2 |
3 |
1 |
29 |
283.48 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.33 |
4.7 |
-0.8 |
1 |
3 |
0 |
24 |
282.472 |
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)
|
3.33 |
7.21 |
-30.57 |
2 |
3 |
1 |
26 |
283.48 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.33 |
6.33 |
-34.75 |
2 |
3 |
1 |
29 |
283.48 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.33 |
4.84 |
-0.92 |
1 |
3 |
0 |
24 |
282.472 |
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)
|
1.70 |
3.66 |
-31.44 |
2 |
3 |
1 |
34 |
228.356 |
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)
|
1.70 |
3.31 |
-31.01 |
2 |
3 |
1 |
34 |
228.356 |
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)
|
1.70 |
3.31 |
-31.02 |
2 |
3 |
1 |
34 |
228.356 |
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)
|
1.70 |
3.66 |
-31.45 |
2 |
3 |
1 |
34 |
228.356 |
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)
|
2.03 |
4.13 |
-31.95 |
2 |
3 |
1 |
34 |
242.383 |
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)
|
2.03 |
3.79 |
-31.51 |
2 |
3 |
1 |
34 |
242.383 |
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)
|
2.03 |
3.8 |
-31.47 |
2 |
3 |
1 |
34 |
242.383 |
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)
|
2.03 |
4.13 |
-31.96 |
2 |
3 |
1 |
34 |
242.383 |
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)
|
1.78 |
4.88 |
-30.73 |
2 |
3 |
1 |
26 |
227.372 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.78 |
3.49 |
-0.86 |
1 |
3 |
0 |
24 |
226.364 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.78 |
5.84 |
-110.24 |
3 |
3 |
2 |
30 |
228.38 |
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)
|
1.78 |
4.12 |
-30.64 |
2 |
3 |
1 |
26 |
227.372 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.78 |
2.63 |
-1.07 |
1 |
3 |
0 |
24 |
226.364 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.78 |
5.38 |
-111.41 |
3 |
3 |
2 |
30 |
228.38 |
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)
|
0.87 |
2.76 |
-42.94 |
3 |
3 |
1 |
40 |
213.345 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
0.87 |
2.22 |
-1.43 |
2 |
3 |
0 |
38 |
212.337 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
0.87 |
3.83 |
-30.13 |
3 |
3 |
1 |
40 |
213.345 |
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)
|
0.87 |
1.96 |
-42.1 |
3 |
3 |
1 |
40 |
213.345 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
0.87 |
1.65 |
-1.54 |
2 |
3 |
0 |
38 |
212.337 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
0.87 |
3.33 |
-29.73 |
3 |
3 |
1 |
40 |
213.345 |
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)
|
1.36 |
3.35 |
-30.13 |
2 |
3 |
1 |
34 |
214.329 |
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)
|
1.36 |
3 |
-29.54 |
2 |
3 |
1 |
34 |
214.329 |
1 |
↓
|
|