|
|
|
|
|
Analogs
-
1216664
-
-
5753564
-
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)
|
6.13 |
13.13 |
-14.74 |
1 |
4 |
0 |
51 |
465.372 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
6.31 |
10.59 |
-42.69 |
0 |
4 |
-1 |
58 |
464.364 |
6 |
↓
|
|
|
Analogs
-
9013070
-
-
9013409
-
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)
|
5.38 |
11.79 |
-15.69 |
1 |
5 |
0 |
60 |
416.502 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
5.56 |
9.25 |
-45.56 |
0 |
5 |
-1 |
67 |
415.494 |
7 |
↓
|
|
|
|
|
|
|
Analogs
-
959326
-
-
942424
-
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)
|
5.31 |
13.19 |
-17.96 |
1 |
5 |
0 |
60 |
430.529 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
5.50 |
10.77 |
-51.14 |
0 |
5 |
-1 |
67 |
429.521 |
8 |
↓
|
|
|
Analogs
-
5216440
-
-
5775859
-
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)
|
5.28 |
13.22 |
-19.39 |
1 |
7 |
0 |
97 |
431.473 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
5.46 |
10.68 |
-42.3 |
0 |
7 |
-1 |
103 |
430.465 |
7 |
↓
|
|
|
|
|
Analogs
-
40870386
-
-
847532
-
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)
|
6.75 |
14.18 |
-14.83 |
1 |
4 |
0 |
51 |
448.975 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
6.94 |
11.63 |
-43.53 |
0 |
4 |
-1 |
58 |
447.967 |
6 |
↓
|
|
|
|
|
Analogs
-
40870226
-
-
37973
-
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)
|
6.15 |
13.84 |
-14.65 |
1 |
4 |
0 |
51 |
414.53 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
6.33 |
11.29 |
-46.45 |
0 |
4 |
-1 |
58 |
413.522 |
6 |
↓
|
|
|
Analogs
-
274052
-
-
947005
-
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)
|
6.15 |
13.74 |
-14.84 |
1 |
4 |
0 |
51 |
414.53 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
6.33 |
11.19 |
-46.6 |
0 |
4 |
-1 |
58 |
413.522 |
6 |
↓
|
|
|
Analogs
-
274062
-
-
5753583
-
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)
|
5.95 |
13.05 |
-16.88 |
1 |
4 |
0 |
51 |
420.921 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
6.14 |
10.52 |
-47.31 |
0 |
4 |
-1 |
58 |
419.913 |
6 |
↓
|
|
|
Analogs
-
947006
-
-
9108976
-
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)
|
5.97 |
13.03 |
-16.02 |
1 |
4 |
0 |
51 |
420.921 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
6.16 |
10.48 |
-44.63 |
0 |
4 |
-1 |
58 |
419.913 |
6 |
↓
|
|
|
Analogs
-
942412
-
-
4956047
-
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)
|
6.60 |
13.57 |
-14.9 |
1 |
4 |
0 |
51 |
455.366 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
6.79 |
11.04 |
-44.42 |
0 |
4 |
-1 |
58 |
454.358 |
6 |
↓
|
|
|
|
|
Analogs
-
40870598
-
-
5520450
-
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)
|
8.37 |
16.56 |
-14.15 |
1 |
4 |
0 |
51 |
498.692 |
9 |
↓
|
Hi
High (pH 8-9.5)
|
8.49 |
14.01 |
-45.43 |
0 |
4 |
-1 |
58 |
497.684 |
9 |
↓
|
|
|
Analogs
-
40858417
-
-
5697775
-
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)
|
6.51 |
13.71 |
-14.74 |
1 |
4 |
0 |
51 |
479.399 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
6.69 |
11.16 |
-43.13 |
0 |
4 |
-1 |
58 |
478.391 |
6 |
↓
|
|
|
Analogs
-
726291
-
-
2973187
-
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 |
13.13 |
-16.04 |
1 |
4 |
0 |
51 |
465.372 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
6.29 |
10.59 |
-44.57 |
0 |
4 |
-1 |
58 |
464.364 |
6 |
↓
|
|
|
Analogs
-
942427
-
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)
|
5.23 |
13.71 |
-25.88 |
1 |
7 |
0 |
97 |
431.473 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
5.42 |
11.42 |
-56.47 |
0 |
7 |
-1 |
103 |
430.465 |
7 |
↓
|
|
|
Analogs
-
5753579
-
-
9331780
-
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)
|
6.08 |
13.16 |
-16.71 |
1 |
4 |
0 |
51 |
465.372 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
6.27 |
10.63 |
-46.8 |
0 |
4 |
-1 |
58 |
464.364 |
6 |
↓
|
|
|
|
|
|
|
Analogs
-
40865606
-
-
40865765
-
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)
|
6.88 |
14.49 |
-12.57 |
1 |
4 |
0 |
51 |
493.426 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
7.07 |
12 |
-43.47 |
0 |
4 |
-1 |
58 |
492.418 |
6 |
↓
|
|
|
|