|
Analogs
-
36722160
-
-
52812009
-
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 |
5.68 |
-36.55 |
4 |
5 |
1 |
74 |
232.263 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
1.18 |
5.18 |
-9.9 |
3 |
5 |
0 |
73 |
231.255 |
1 |
↓
|
|
|
Analogs
-
44651867
-
-
44652186
-
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 |
3.58 |
-35.64 |
4 |
5 |
1 |
74 |
260.317 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
-0.65 |
3.22 |
-11.61 |
3 |
5 |
0 |
73 |
259.309 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
-0.65 |
3.56 |
-57.76 |
4 |
5 |
1 |
75 |
260.317 |
2 |
↓
|
|
|
Analogs
-
44651867
-
-
44652186
-
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 |
3.54 |
-34.37 |
4 |
5 |
1 |
74 |
260.317 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
-0.65 |
2.96 |
-13.57 |
3 |
5 |
0 |
73 |
259.309 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
-0.65 |
3.27 |
-50.16 |
4 |
5 |
1 |
75 |
260.317 |
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)
|
-0.15 |
4.34 |
-55.72 |
4 |
5 |
1 |
75 |
274.344 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
-0.15 |
4.03 |
-11.42 |
3 |
5 |
0 |
73 |
273.336 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.15 |
4.72 |
-123.35 |
5 |
5 |
2 |
76 |
275.352 |
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)
|
-0.15 |
4.06 |
-48.59 |
4 |
5 |
1 |
75 |
274.344 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
-0.15 |
3.8 |
-11.05 |
3 |
5 |
0 |
73 |
273.336 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.15 |
4.72 |
-122.77 |
5 |
5 |
2 |
76 |
275.352 |
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)
|
0.41 |
5.11 |
-57.02 |
4 |
5 |
1 |
75 |
288.371 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
0.41 |
4.8 |
-11.41 |
3 |
5 |
0 |
73 |
287.363 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
0.41 |
5.48 |
-126.19 |
5 |
5 |
2 |
76 |
289.379 |
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)
|
0.41 |
4.82 |
-49.88 |
4 |
5 |
1 |
75 |
288.371 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
0.41 |
4.58 |
-11.02 |
3 |
5 |
0 |
73 |
287.363 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
0.41 |
5.49 |
-125.68 |
5 |
5 |
2 |
76 |
289.379 |
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)
|
0.74 |
4.7 |
-106.37 |
5 |
5 |
2 |
76 |
275.352 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
0.74 |
4.28 |
-51.94 |
4 |
5 |
1 |
75 |
274.344 |
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)
|
0.10 |
4.69 |
-55.44 |
4 |
5 |
1 |
75 |
288.371 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.10 |
4.42 |
-11.71 |
3 |
5 |
0 |
73 |
287.363 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
0.10 |
5.17 |
-123.71 |
5 |
5 |
2 |
76 |
289.379 |
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)
|
0.10 |
4.31 |
-48.98 |
4 |
5 |
1 |
75 |
288.371 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.10 |
4.03 |
-11.55 |
3 |
5 |
0 |
73 |
287.363 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
0.10 |
5.29 |
-122.1 |
5 |
5 |
2 |
76 |
289.379 |
3 |
↓
|
|
|
Analogs
-
44651867
-
-
44652186
-
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)
|
1.04 |
4.65 |
-48.52 |
3 |
5 |
1 |
64 |
260.317 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.04 |
3.22 |
-11.61 |
2 |
5 |
0 |
59 |
259.309 |
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)
|
1.01 |
5.48 |
-99.27 |
5 |
5 |
2 |
76 |
289.379 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
1.01 |
5.07 |
-52.09 |
4 |
5 |
1 |
75 |
288.371 |
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)
|
1.14 |
5.43 |
-111.99 |
5 |
5 |
2 |
76 |
289.379 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.14 |
5.01 |
-55.6 |
4 |
5 |
1 |
75 |
288.371 |
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)
|
1.14 |
5.43 |
-111.51 |
5 |
5 |
2 |
76 |
289.379 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.14 |
5.01 |
-51.6 |
4 |
5 |
1 |
75 |
288.371 |
4 |
↓
|
|