|
|
|
Analogs
-
37786492
-
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)
|
0.31 |
0.29 |
-47.96 |
2 |
4 |
1 |
54 |
247.384 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
0.31 |
2.65 |
-123.63 |
3 |
4 |
2 |
55 |
248.392 |
2 |
↓
|
|
|
Analogs
-
37786492
-
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)
|
0.68 |
1.18 |
-47 |
2 |
4 |
1 |
54 |
261.411 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
0.68 |
3.5 |
-124.57 |
3 |
4 |
2 |
55 |
262.419 |
3 |
↓
|
|
|
Analogs
-
37786492
-
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)
|
1.19 |
1.9 |
-47.85 |
2 |
4 |
1 |
54 |
275.438 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
1.19 |
4.26 |
-126.62 |
3 |
4 |
2 |
55 |
276.446 |
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)
|
0.90 |
2.72 |
-151.47 |
4 |
4 |
2 |
66 |
290.473 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.90 |
0.16 |
-9.52 |
2 |
4 |
0 |
63 |
288.457 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
0.90 |
0.99 |
-62.18 |
3 |
4 |
1 |
65 |
289.465 |
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)
|
1.24 |
3.18 |
-153.26 |
4 |
4 |
2 |
66 |
304.5 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.24 |
1.03 |
-8.8 |
2 |
4 |
0 |
63 |
302.484 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.24 |
2.71 |
-45.73 |
3 |
4 |
1 |
65 |
303.492 |
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)
|
-0.13 |
-0.15 |
-53.35 |
3 |
4 |
1 |
65 |
247.384 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
-0.13 |
1.98 |
-138.2 |
4 |
4 |
2 |
66 |
248.392 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.13 |
1.6 |
-48.69 |
3 |
4 |
1 |
65 |
247.384 |
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)
|
-0.13 |
-0.73 |
-56.13 |
3 |
4 |
1 |
65 |
247.384 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
-0.13 |
1.58 |
-136.56 |
4 |
4 |
2 |
66 |
248.392 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.13 |
1.27 |
-50.62 |
3 |
4 |
1 |
65 |
247.384 |
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)
|
0.16 |
2.32 |
-113.62 |
4 |
4 |
2 |
66 |
262.419 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.16 |
-0.03 |
-51.89 |
3 |
4 |
1 |
65 |
261.411 |
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)
|
1.14 |
4.2 |
-109.78 |
3 |
4 |
2 |
55 |
276.446 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.14 |
1.84 |
-48.09 |
2 |
4 |
1 |
54 |
275.438 |
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)
|
1.08 |
1.74 |
-55.4 |
2 |
4 |
1 |
54 |
275.438 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.08 |
3.8 |
-126.19 |
3 |
4 |
2 |
55 |
276.446 |
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)
|
1.08 |
1.75 |
-55.42 |
2 |
4 |
1 |
54 |
275.438 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.08 |
3.8 |
-125.79 |
3 |
4 |
2 |
55 |
276.446 |
4 |
↓
|
|