|
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)
|
1.53 |
7.08 |
-25.47 |
0 |
6 |
0 |
64 |
365.361 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
1.53 |
7.57 |
-56.01 |
1 |
6 |
1 |
65 |
366.369 |
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)
|
2.46 |
7.23 |
-14.61 |
1 |
5 |
0 |
63 |
378.251 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.46 |
7.72 |
-43.2 |
2 |
5 |
1 |
65 |
379.259 |
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)
|
2.46 |
7.19 |
-14.63 |
1 |
5 |
0 |
63 |
378.251 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.46 |
7.68 |
-43.16 |
2 |
5 |
1 |
65 |
379.259 |
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)
|
1.81 |
8.5 |
-20.91 |
0 |
5 |
0 |
55 |
367.352 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
1.81 |
8.99 |
-52.94 |
1 |
5 |
1 |
56 |
368.36 |
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)
|
2.10 |
7.71 |
-16.51 |
1 |
7 |
0 |
82 |
387.461 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
2.10 |
8.2 |
-46.14 |
2 |
7 |
1 |
83 |
388.469 |
7 |
↓
|
|
|
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)
|
2.10 |
7.71 |
-16.32 |
1 |
7 |
0 |
82 |
387.461 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
2.10 |
8.2 |
-45.92 |
2 |
7 |
1 |
83 |
388.469 |
7 |
↓
|
|
|
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)
|
0.56 |
6.71 |
-25.35 |
0 |
7 |
0 |
73 |
359.407 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
0.56 |
7.2 |
-56.44 |
1 |
7 |
1 |
74 |
360.415 |
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)
|
2.17 |
8.27 |
-16.9 |
0 |
5 |
0 |
55 |
368.245 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.17 |
8.76 |
-44.71 |
1 |
5 |
1 |
56 |
369.253 |
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 |
7.55 |
-23.27 |
0 |
7 |
0 |
73 |
373.434 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
0.94 |
8.03 |
-52.8 |
1 |
7 |
1 |
74 |
374.442 |
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)
|
1.35 |
5.31 |
-17.57 |
1 |
7 |
0 |
82 |
381.36 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
1.35 |
5.8 |
-47.1 |
2 |
7 |
1 |
83 |
382.368 |
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)
|
1.44 |
9.49 |
-15.62 |
1 |
7 |
0 |
90 |
399.472 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
1.44 |
9.98 |
-45.62 |
2 |
7 |
1 |
91 |
400.48 |
7 |
↓
|
|
|
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)
|
1.44 |
9.54 |
-15.76 |
1 |
7 |
0 |
90 |
399.472 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
1.44 |
10.03 |
-45.15 |
2 |
7 |
1 |
91 |
400.48 |
7 |
↓
|
|
|
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 |
9.61 |
-18.95 |
1 |
7 |
0 |
90 |
385.445 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
0.99 |
10.1 |
-44.59 |
2 |
7 |
1 |
91 |
386.453 |
7 |
↓
|
|
|
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 |
9.59 |
-18.64 |
1 |
7 |
0 |
90 |
385.445 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
0.99 |
10.08 |
-44.06 |
2 |
7 |
1 |
91 |
386.453 |
7 |
↓
|
|
|
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)
|
1.59 |
6.51 |
-14.08 |
1 |
5 |
0 |
63 |
299.355 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
1.59 |
7 |
-42.28 |
2 |
5 |
1 |
65 |
300.363 |
3 |
↓
|
|