|
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 |
3.28 |
-13.65 |
3 |
6 |
0 |
85 |
347.459 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
1.35 |
4.32 |
-41.15 |
4 |
6 |
1 |
86 |
348.467 |
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 |
3.56 |
-13.38 |
3 |
6 |
0 |
85 |
347.459 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
1.35 |
4.24 |
-41.11 |
4 |
6 |
1 |
86 |
348.467 |
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 |
3.56 |
-13.39 |
3 |
6 |
0 |
85 |
347.459 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
1.35 |
4.29 |
-40.84 |
4 |
6 |
1 |
86 |
348.467 |
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)
|
1.81 |
3.44 |
-10.09 |
1 |
5 |
0 |
51 |
306.406 |
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)
|
1.81 |
3.73 |
-9.53 |
1 |
5 |
0 |
51 |
306.406 |
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)
|
0.85 |
1.3 |
-17.75 |
3 |
7 |
0 |
94 |
335.404 |
8 |
↓
|
Lo
Low (pH 4.5-6)
|
0.85 |
3.49 |
-50.32 |
4 |
7 |
1 |
95 |
336.412 |
8 |
↓
|
|
|
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)
|
0.85 |
1.3 |
-17.67 |
3 |
7 |
0 |
94 |
335.404 |
8 |
↓
|
Lo
Low (pH 4.5-6)
|
0.85 |
3.49 |
-50.21 |
4 |
7 |
1 |
95 |
336.412 |
8 |
↓
|
|
|
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)
|
2.31 |
5.26 |
-7.53 |
1 |
4 |
0 |
42 |
290.407 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
2.31 |
7.19 |
-36.17 |
2 |
4 |
1 |
43 |
291.415 |
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)
|
2.64 |
4.99 |
-8.63 |
1 |
4 |
0 |
42 |
294.37 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
2.64 |
6.86 |
-42.05 |
2 |
4 |
1 |
43 |
295.378 |
4 |
↓
|
|
|
Analogs
-
15254721
-
-
15254724
-
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)
|
3.11 |
5.41 |
-9.9 |
1 |
4 |
0 |
42 |
310.825 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.11 |
7.26 |
-41.8 |
2 |
4 |
1 |
43 |
311.833 |
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)
|
2.83 |
6.74 |
-11 |
0 |
5 |
0 |
42 |
348.487 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
2.83 |
9.03 |
-34.89 |
1 |
5 |
1 |
43 |
349.495 |
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)
|
2.83 |
6.82 |
-10.8 |
0 |
5 |
0 |
42 |
348.487 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
2.83 |
8.99 |
-35.05 |
1 |
5 |
1 |
43 |
349.495 |
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)
|
2.83 |
6.85 |
-10.84 |
0 |
5 |
0 |
42 |
348.487 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
2.83 |
8.98 |
-34.71 |
1 |
5 |
1 |
43 |
349.495 |
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)
|
1.98 |
6.32 |
-7.51 |
0 |
5 |
0 |
42 |
326.824 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
1.98 |
8.51 |
-37.61 |
1 |
5 |
1 |
43 |
327.832 |
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)
|
2.45 |
5.83 |
-39.17 |
2 |
5 |
1 |
46 |
340.875 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.45 |
3.41 |
-9.21 |
1 |
5 |
0 |
45 |
339.867 |
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)
|
2.45 |
5.83 |
-39.36 |
2 |
5 |
1 |
46 |
340.875 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.45 |
3.42 |
-9.21 |
1 |
5 |
0 |
45 |
339.867 |
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)
|
1.07 |
4.12 |
-34.35 |
2 |
6 |
1 |
55 |
336.456 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
1.07 |
1.53 |
-9.53 |
1 |
6 |
0 |
54 |
335.448 |
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)
|
1.07 |
4.1 |
-38.82 |
2 |
6 |
1 |
55 |
336.456 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
1.07 |
1.51 |
-9.6 |
1 |
6 |
0 |
54 |
335.448 |
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)
|
1.43 |
6.83 |
-34.36 |
1 |
5 |
1 |
37 |
338.447 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.43 |
4.34 |
-8.8 |
0 |
5 |
0 |
36 |
337.439 |
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)
|
1.43 |
6.68 |
-38.46 |
1 |
5 |
1 |
37 |
338.447 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.43 |
4.2 |
-8.65 |
0 |
5 |
0 |
36 |
337.439 |
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)
|
1.78 |
4.71 |
-41.05 |
2 |
6 |
1 |
55 |
336.456 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
1.78 |
2.31 |
-11.77 |
1 |
6 |
0 |
54 |
335.448 |
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)
|
1.78 |
4.71 |
-41.17 |
2 |
6 |
1 |
55 |
336.456 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
1.78 |
2.29 |
-11.65 |
1 |
6 |
0 |
54 |
335.448 |
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)
|
1.05 |
4.17 |
-33.94 |
2 |
6 |
1 |
55 |
336.456 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
1.05 |
1.57 |
-9.61 |
1 |
6 |
0 |
54 |
335.448 |
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)
|
1.05 |
4.14 |
-38.72 |
2 |
6 |
1 |
55 |
336.456 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
1.05 |
1.55 |
-9.68 |
1 |
6 |
0 |
54 |
335.448 |
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)
|
1.47 |
7.51 |
-40.51 |
1 |
5 |
1 |
37 |
338.447 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
1.47 |
5.09 |
-12.36 |
0 |
5 |
0 |
36 |
337.439 |
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)
|
1.47 |
7.53 |
-40.47 |
1 |
5 |
1 |
37 |
338.447 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
1.47 |
5.02 |
-11.96 |
0 |
5 |
0 |
36 |
337.439 |
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)
|
2.60 |
6.56 |
-38.63 |
2 |
5 |
1 |
46 |
334.484 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.60 |
3.97 |
-9.13 |
1 |
5 |
0 |
45 |
333.476 |
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)
|
2.60 |
6.56 |
-38.44 |
2 |
5 |
1 |
46 |
334.484 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.60 |
3.97 |
-9.09 |
1 |
5 |
0 |
45 |
333.476 |
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)
|
1.67 |
5.21 |
-33.01 |
2 |
5 |
1 |
46 |
340.875 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.67 |
2.65 |
-8.61 |
1 |
5 |
0 |
45 |
339.867 |
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)
|
1.67 |
5.19 |
-37.73 |
2 |
5 |
1 |
46 |
340.875 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.67 |
2.63 |
-8.69 |
1 |
5 |
0 |
45 |
339.867 |
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)
|
1.68 |
7.57 |
-39.58 |
1 |
5 |
1 |
37 |
338.447 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.68 |
5.13 |
-9.9 |
0 |
5 |
0 |
36 |
337.439 |
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)
|
1.68 |
6.81 |
-40.6 |
1 |
5 |
1 |
37 |
338.447 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.68 |
4.35 |
-10.67 |
0 |
5 |
0 |
36 |
337.439 |
6 |
↓
|
|
|
Analogs
-
41194304
-
-
13119530
-
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)
|
1.56 |
3.05 |
-7.88 |
1 |
4 |
0 |
42 |
248.326 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
1.56 |
5.25 |
-38.2 |
2 |
4 |
1 |
43 |
249.334 |
4 |
↓
|
|
|
Analogs
-
41194301
-
-
13119530
-
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)
|
1.56 |
3.05 |
-7.87 |
1 |
4 |
0 |
42 |
248.326 |
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)
|
2.39 |
3.48 |
-9.1 |
1 |
5 |
0 |
51 |
306.406 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
2.39 |
5.68 |
-37.12 |
2 |
5 |
1 |
52 |
307.414 |
6 |
↓
|
|