|
|
|
|
|
Analogs
-
36642255
-
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)
|
4.59 |
13.85 |
-64.83 |
1 |
9 |
1 |
96 |
484.602 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
4.59 |
11.45 |
-13.38 |
0 |
9 |
0 |
95 |
483.594 |
8 |
↓
|
|
|
Analogs
-
36642225
-
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)
|
5.34 |
15.34 |
-59.67 |
1 |
9 |
1 |
96 |
512.656 |
10 |
↓
|
Hi
High (pH 8-9.5)
|
5.34 |
12.9 |
-13.09 |
0 |
9 |
0 |
95 |
511.648 |
10 |
↓
|
|
|
Analogs
-
36642315
-
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)
|
4.97 |
14.89 |
-64.79 |
1 |
9 |
1 |
96 |
498.629 |
9 |
↓
|
Hi
High (pH 8-9.5)
|
4.97 |
12.34 |
-13.98 |
0 |
9 |
0 |
95 |
497.621 |
9 |
↓
|
|
|
Analogs
-
36642285
-
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)
|
5.72 |
16.26 |
-59.61 |
1 |
9 |
1 |
96 |
526.683 |
11 |
↓
|
Hi
High (pH 8-9.5)
|
5.72 |
14.16 |
-13.8 |
0 |
9 |
0 |
95 |
525.675 |
11 |
↓
|
|
|
Analogs
-
36642375
-
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)
|
5.21 |
15.09 |
-63.46 |
1 |
8 |
1 |
87 |
489.021 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
5.21 |
12.68 |
-11.01 |
0 |
8 |
0 |
86 |
488.013 |
7 |
↓
|
|
|
Analogs
-
36642345
-
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)
|
5.96 |
16.48 |
-60.12 |
1 |
8 |
1 |
87 |
517.075 |
9 |
↓
|
Hi
High (pH 8-9.5)
|
5.96 |
14.13 |
-10.75 |
0 |
8 |
0 |
86 |
516.067 |
9 |
↓
|
|
|
Analogs
-
36642435
-
-
6125047
-
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)
|
4.70 |
14.65 |
-64.12 |
1 |
8 |
1 |
87 |
472.566 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
4.70 |
12.24 |
-11.32 |
0 |
8 |
0 |
86 |
471.558 |
7 |
↓
|
|
|
Analogs
-
36642405
-
-
6125047
-
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)
|
5.45 |
16.11 |
-59.23 |
1 |
8 |
1 |
87 |
500.62 |
9 |
↓
|
Hi
High (pH 8-9.5)
|
5.45 |
13.69 |
-11.07 |
0 |
8 |
0 |
86 |
499.612 |
9 |
↓
|
|
|
Analogs
-
36642550
-
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)
|
4.94 |
14.9 |
-75.37 |
1 |
9 |
1 |
96 |
498.629 |
9 |
↓
|
Hi
High (pH 8-9.5)
|
4.94 |
12.47 |
-22.14 |
0 |
9 |
0 |
95 |
497.621 |
9 |
↓
|
|
|
Analogs
-
36642520
-
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)
|
5.69 |
16.42 |
-71.3 |
1 |
9 |
1 |
96 |
526.683 |
11 |
↓
|
Hi
High (pH 8-9.5)
|
5.69 |
14.37 |
-21.3 |
0 |
9 |
0 |
95 |
525.675 |
11 |
↓
|
|
|
Analogs
-
36642610
-
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)
|
4.67 |
14.65 |
-60.13 |
1 |
8 |
1 |
87 |
472.566 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
4.67 |
12.23 |
-13.78 |
0 |
8 |
0 |
86 |
471.558 |
7 |
↓
|
|
|
Analogs
-
36642580
-
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)
|
5.43 |
16.03 |
-57.24 |
1 |
8 |
1 |
87 |
500.62 |
9 |
↓
|
Hi
High (pH 8-9.5)
|
5.43 |
13.69 |
-13.52 |
0 |
8 |
0 |
86 |
499.612 |
9 |
↓
|
|
|
Analogs
-
36642670
-
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)
|
4.79 |
14.71 |
-60.2 |
1 |
8 |
1 |
87 |
490.556 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
4.79 |
12.3 |
-10.59 |
0 |
8 |
0 |
86 |
489.548 |
7 |
↓
|
|
|
Analogs
-
36642640
-
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)
|
5.54 |
16.09 |
-57.13 |
1 |
8 |
1 |
87 |
518.61 |
9 |
↓
|
Hi
High (pH 8-9.5)
|
5.54 |
13.76 |
-10.36 |
0 |
8 |
0 |
86 |
517.602 |
9 |
↓
|
|
|
Analogs
-
36642730
-
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)
|
5.36 |
15.86 |
-62.12 |
1 |
8 |
1 |
87 |
482.63 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
5.36 |
13.43 |
-13.74 |
0 |
8 |
0 |
86 |
481.622 |
7 |
↓
|
|
|
Analogs
-
36642700
-
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)
|
6.11 |
17.26 |
-58.6 |
1 |
8 |
1 |
87 |
510.684 |
9 |
↓
|
Hi
High (pH 8-9.5)
|
6.11 |
14.92 |
-12.5 |
0 |
8 |
0 |
86 |
509.676 |
9 |
↓
|
|
|
Analogs
-
36642790
-
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)
|
5.36 |
16.05 |
-71.01 |
1 |
8 |
1 |
87 |
482.63 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
5.36 |
13.62 |
-17.44 |
0 |
8 |
0 |
86 |
481.622 |
7 |
↓
|
|
|
Analogs
-
36642760
-
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)
|
6.11 |
17.57 |
-67.06 |
1 |
8 |
1 |
87 |
510.684 |
9 |
↓
|
Hi
High (pH 8-9.5)
|
6.11 |
15.5 |
-16.82 |
0 |
8 |
0 |
86 |
509.676 |
9 |
↓
|
|
|
Analogs
-
60229606
-
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)
|
4.58 |
13.2 |
-64.76 |
1 |
10 |
1 |
105 |
514.628 |
9 |
↓
|
Hi
High (pH 8-9.5)
|
4.58 |
10.6 |
-18.08 |
0 |
10 |
0 |
104 |
513.62 |
9 |
↓
|
|
|
Analogs
-
36642908
-
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)
|
4.97 |
14.47 |
-61.48 |
1 |
9 |
1 |
96 |
498.629 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
4.97 |
12.07 |
-16.19 |
0 |
9 |
0 |
95 |
497.621 |
8 |
↓
|
|
|
Analogs
-
36642878
-
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)
|
5.72 |
15.89 |
-58.01 |
1 |
9 |
1 |
96 |
526.683 |
10 |
↓
|
Hi
High (pH 8-9.5)
|
5.72 |
13.55 |
-14.73 |
0 |
9 |
0 |
95 |
525.675 |
10 |
↓
|
|
|
Analogs
-
36642970
-
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)
|
5.59 |
15.91 |
-69.26 |
1 |
8 |
1 |
87 |
503.048 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
5.59 |
13.48 |
-16.34 |
0 |
8 |
0 |
86 |
502.04 |
7 |
↓
|
|
|
Analogs
-
36642939
-
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)
|
6.34 |
17.41 |
-65.44 |
1 |
8 |
1 |
87 |
531.102 |
9 |
↓
|
Hi
High (pH 8-9.5)
|
6.34 |
15 |
-15.18 |
0 |
8 |
0 |
86 |
530.094 |
9 |
↓
|
|
|
Analogs
-
36643029
-
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)
|
5.36 |
16.09 |
-70.78 |
1 |
8 |
1 |
87 |
482.63 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
5.36 |
13.63 |
-16.86 |
0 |
8 |
0 |
86 |
481.622 |
7 |
↓
|
|
|
Analogs
-
36642999
-
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)
|
6.11 |
17.47 |
-67.33 |
1 |
8 |
1 |
87 |
510.684 |
9 |
↓
|
Hi
High (pH 8-9.5)
|
6.11 |
15.04 |
-16.54 |
0 |
8 |
0 |
86 |
509.676 |
9 |
↓
|
|
|
Analogs
-
36643091
-
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)
|
5.59 |
15.97 |
-72.55 |
1 |
8 |
1 |
87 |
503.048 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
5.59 |
13.51 |
-15.92 |
0 |
8 |
0 |
86 |
502.04 |
7 |
↓
|
|
|
Analogs
-
36643060
-
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)
|
6.34 |
17.34 |
-69.21 |
1 |
8 |
1 |
87 |
531.102 |
9 |
↓
|
Hi
High (pH 8-9.5)
|
6.34 |
14.92 |
-15.57 |
0 |
8 |
0 |
86 |
530.094 |
9 |
↓
|
|
|
Analogs
-
60229832
-
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)
|
5.20 |
14.58 |
-72.93 |
1 |
9 |
1 |
96 |
519.047 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
5.20 |
12.11 |
-19.03 |
0 |
9 |
0 |
95 |
518.039 |
8 |
↓
|
|