|
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)
|
1.06 |
3.44 |
-9.67 |
2 |
7 |
0 |
82 |
366.506 |
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)
|
1.06 |
3.39 |
-9.98 |
2 |
7 |
0 |
82 |
366.506 |
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)
|
1.86 |
3.52 |
-40.6 |
3 |
4 |
1 |
49 |
254.398 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.86 |
2.16 |
-7.21 |
2 |
4 |
0 |
44 |
253.39 |
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)
|
1.86 |
3.22 |
-40.56 |
3 |
4 |
1 |
49 |
254.398 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.86 |
1.85 |
-7 |
2 |
4 |
0 |
44 |
253.39 |
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)
|
2.40 |
4.22 |
-39.5 |
3 |
4 |
1 |
49 |
268.425 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.40 |
2.85 |
-6.04 |
2 |
4 |
0 |
44 |
267.417 |
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)
|
2.40 |
4.13 |
-39.81 |
3 |
4 |
1 |
49 |
268.425 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.40 |
2.76 |
-6.46 |
2 |
4 |
0 |
44 |
267.417 |
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)
|
1.69 |
3.57 |
-40.29 |
3 |
4 |
1 |
49 |
268.425 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.69 |
2.22 |
-6.87 |
2 |
4 |
0 |
44 |
267.417 |
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)
|
1.69 |
3.85 |
-40.26 |
3 |
4 |
1 |
49 |
268.425 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.69 |
2.5 |
-7.1 |
2 |
4 |
0 |
44 |
267.417 |
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)
|
1.69 |
3.57 |
-40.37 |
3 |
4 |
1 |
49 |
268.425 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.69 |
2.21 |
-6.89 |
2 |
4 |
0 |
44 |
267.417 |
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)
|
1.69 |
3.91 |
-40.23 |
3 |
4 |
1 |
49 |
268.425 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.69 |
2.56 |
-7.1 |
2 |
4 |
0 |
44 |
267.417 |
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)
|
2.23 |
4.45 |
-39.44 |
3 |
4 |
1 |
49 |
282.452 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.23 |
3.1 |
-6.34 |
2 |
4 |
0 |
44 |
281.444 |
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)
|
2.23 |
4.46 |
-39.37 |
3 |
4 |
1 |
49 |
282.452 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.23 |
3.11 |
-6.31 |
2 |
4 |
0 |
44 |
281.444 |
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)
|
2.23 |
4.52 |
-39.35 |
3 |
4 |
1 |
49 |
282.452 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.23 |
3.17 |
-6.37 |
2 |
4 |
0 |
44 |
281.444 |
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)
|
2.23 |
4.58 |
-39.2 |
3 |
4 |
1 |
49 |
282.452 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.23 |
3.22 |
-5.88 |
2 |
4 |
0 |
44 |
281.444 |
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)
|
1.94 |
5.12 |
-34.41 |
2 |
5 |
1 |
46 |
312.478 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
1.94 |
2.79 |
-8.02 |
1 |
5 |
0 |
45 |
311.47 |
7 |
↓
|
|
|
Analogs
-
52219427
-
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)
|
1.94 |
5.1 |
-33.64 |
2 |
5 |
1 |
46 |
312.478 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
1.94 |
2.77 |
-7.95 |
1 |
5 |
0 |
45 |
311.47 |
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)
|
2.27 |
5.98 |
-33.09 |
2 |
5 |
1 |
46 |
326.505 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.27 |
3.83 |
-8.05 |
1 |
5 |
0 |
45 |
325.497 |
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)
|
2.27 |
5.63 |
-32.09 |
2 |
5 |
1 |
46 |
326.505 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.27 |
3.41 |
-7.86 |
1 |
5 |
0 |
45 |
325.497 |
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)
|
1.86 |
6.6 |
-33.68 |
1 |
5 |
1 |
37 |
312.478 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
1.86 |
4.25 |
-8.35 |
0 |
5 |
0 |
36 |
311.47 |
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)
|
1.96 |
5.26 |
-35.73 |
2 |
4 |
1 |
37 |
268.425 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.96 |
2.9 |
-6.94 |
1 |
4 |
0 |
36 |
267.417 |
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)
|
1.36 |
3.12 |
-40.63 |
3 |
4 |
1 |
49 |
254.398 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.36 |
1.78 |
-7.08 |
2 |
4 |
0 |
44 |
253.39 |
4 |
↓
|
|
|
|
|
|