|
Analogs
-
45623555
-
-
45623557
-
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 |
5.71 |
-12.78 |
2 |
4 |
0 |
59 |
267.332 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
0.65 |
6.17 |
-36.91 |
3 |
4 |
1 |
60 |
268.34 |
2 |
↓
|
|
|
Analogs
-
45623555
-
-
45623557
-
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 |
5.73 |
-12.76 |
2 |
4 |
0 |
59 |
267.332 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
0.65 |
6.19 |
-36.15 |
3 |
4 |
1 |
60 |
268.34 |
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)
|
1.03 |
6 |
-10.33 |
2 |
4 |
0 |
59 |
267.332 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.03 |
6.46 |
-35.14 |
3 |
4 |
1 |
60 |
268.34 |
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)
|
1.03 |
5.97 |
-10.38 |
2 |
4 |
0 |
59 |
267.332 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.03 |
6.42 |
-34.44 |
3 |
4 |
1 |
60 |
268.34 |
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)
|
1.18 |
5.81 |
-11.92 |
2 |
4 |
0 |
59 |
285.322 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.18 |
6.27 |
-37.59 |
3 |
4 |
1 |
60 |
286.33 |
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)
|
1.18 |
5.83 |
-12.01 |
2 |
4 |
0 |
59 |
285.322 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.18 |
6.29 |
-37.27 |
3 |
4 |
1 |
60 |
286.33 |
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)
|
1.44 |
6.46 |
-11.59 |
2 |
4 |
0 |
59 |
281.359 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.44 |
6.92 |
-35.87 |
3 |
4 |
1 |
60 |
282.367 |
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)
|
1.44 |
6.52 |
-11.38 |
2 |
4 |
0 |
59 |
281.359 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.44 |
6.97 |
-35.18 |
3 |
4 |
1 |
60 |
282.367 |
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)
|
1.44 |
6.56 |
-10.94 |
2 |
4 |
0 |
59 |
281.359 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.44 |
7.01 |
-36.82 |
3 |
4 |
1 |
60 |
282.367 |
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)
|
1.44 |
6.54 |
-10.99 |
2 |
4 |
0 |
59 |
281.359 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.44 |
7 |
-35.87 |
3 |
4 |
1 |
60 |
282.367 |
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)
|
0.77 |
5.8 |
-16.12 |
2 |
4 |
0 |
59 |
285.322 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
0.77 |
6.26 |
-40.45 |
3 |
4 |
1 |
60 |
286.33 |
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)
|
0.77 |
5.79 |
-16.14 |
2 |
4 |
0 |
59 |
285.322 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
0.77 |
6.25 |
-39.35 |
3 |
4 |
1 |
60 |
286.33 |
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)
|
0.78 |
5.88 |
-60.48 |
3 |
4 |
1 |
61 |
282.367 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.78 |
5.48 |
-12.66 |
2 |
4 |
0 |
59 |
281.359 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
0.78 |
6.34 |
-92.8 |
4 |
4 |
2 |
62 |
283.375 |
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)
|
0.78 |
5.89 |
-60.31 |
3 |
4 |
1 |
61 |
282.367 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.78 |
5.49 |
-11.72 |
2 |
4 |
0 |
59 |
281.359 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
0.78 |
6.35 |
-91.32 |
4 |
4 |
2 |
62 |
283.375 |
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)
|
0.76 |
5.87 |
-51.66 |
3 |
4 |
1 |
61 |
282.367 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.76 |
5.47 |
-12.24 |
2 |
4 |
0 |
59 |
281.359 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
0.76 |
6.33 |
-87.93 |
4 |
4 |
2 |
62 |
283.375 |
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)
|
0.76 |
5.88 |
-53.13 |
3 |
4 |
1 |
61 |
282.367 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.76 |
5.48 |
-12.12 |
2 |
4 |
0 |
59 |
281.359 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
0.76 |
6.34 |
-86.33 |
4 |
4 |
2 |
62 |
283.375 |
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)
|
2.17 |
9.13 |
-12.57 |
0 |
3 |
0 |
33 |
300.789 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.17 |
9.59 |
-37.66 |
1 |
3 |
1 |
34 |
301.797 |
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)
|
2.17 |
9.14 |
-12.56 |
0 |
3 |
0 |
33 |
300.789 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.17 |
9.6 |
-36.91 |
1 |
3 |
1 |
34 |
301.797 |
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)
|
2.15 |
9.12 |
-13.57 |
0 |
3 |
0 |
33 |
300.789 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.15 |
9.57 |
-37.5 |
1 |
3 |
1 |
34 |
301.797 |
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)
|
2.15 |
9.13 |
-13.01 |
0 |
3 |
0 |
33 |
300.789 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.15 |
9.59 |
-37.09 |
1 |
3 |
1 |
34 |
301.797 |
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)
|
1.18 |
6.07 |
-9.48 |
2 |
4 |
0 |
59 |
285.322 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.18 |
6.53 |
-34.72 |
3 |
4 |
1 |
60 |
286.33 |
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)
|
1.18 |
6.03 |
-9.61 |
2 |
4 |
0 |
59 |
285.322 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.18 |
6.49 |
-34.42 |
3 |
4 |
1 |
60 |
286.33 |
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)
|
1.29 |
5.98 |
-24.28 |
0 |
5 |
0 |
67 |
344.436 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
1.29 |
6.43 |
-47.22 |
1 |
5 |
1 |
69 |
345.444 |
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)
|
1.29 |
6 |
-22.86 |
0 |
5 |
0 |
67 |
344.436 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
1.29 |
6.46 |
-47.04 |
1 |
5 |
1 |
69 |
345.444 |
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)
|
1.41 |
6.98 |
-10.64 |
1 |
4 |
0 |
45 |
281.359 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
1.41 |
7.43 |
-35.38 |
2 |
4 |
1 |
46 |
282.367 |
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)
|
1.41 |
6.94 |
-10.73 |
1 |
4 |
0 |
45 |
281.359 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
1.41 |
7.4 |
-34.65 |
2 |
4 |
1 |
46 |
282.367 |
3 |
↓
|
|