|
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)
|
2.62 |
8.98 |
-71.5 |
1 |
8 |
-1 |
116 |
419.413 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
2.62 |
7.69 |
-29.18 |
2 |
8 |
0 |
113 |
420.421 |
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)
|
2.62 |
8.76 |
-71.7 |
1 |
8 |
-1 |
116 |
419.413 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
2.62 |
7.47 |
-29.29 |
2 |
8 |
0 |
113 |
420.421 |
6 |
↓
|
|
|
Analogs
-
9507828
-
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)
|
2.69 |
8.81 |
-63.88 |
1 |
8 |
-1 |
116 |
419.413 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
2.69 |
7.52 |
-24.2 |
2 |
8 |
0 |
113 |
420.421 |
5 |
↓
|
|
|
Analogs
-
9507828
-
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)
|
2.69 |
8.75 |
-63.26 |
1 |
8 |
-1 |
116 |
419.413 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
2.69 |
7.46 |
-23.56 |
2 |
8 |
0 |
113 |
420.421 |
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)
|
3.07 |
9.66 |
-71.05 |
1 |
8 |
-1 |
116 |
433.44 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
3.07 |
8.36 |
-28.75 |
2 |
8 |
0 |
113 |
434.448 |
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)
|
3.07 |
9.51 |
-70.85 |
1 |
8 |
-1 |
116 |
433.44 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
3.07 |
8.21 |
-28.46 |
2 |
8 |
0 |
113 |
434.448 |
6 |
↓
|
|
|
Analogs
-
9244009
-
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)
|
4.06 |
11.81 |
-46.23 |
0 |
7 |
-1 |
96 |
429.452 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
4.06 |
10.67 |
-20 |
1 |
7 |
0 |
93 |
430.46 |
7 |
↓
|
|
|
Analogs
-
9244009
-
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)
|
4.06 |
11.84 |
-46.6 |
0 |
7 |
-1 |
96 |
429.452 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
4.06 |
10.71 |
-19.82 |
1 |
7 |
0 |
93 |
430.46 |
7 |
↓
|
|
|
Analogs
-
8996942
-
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)
|
4.29 |
12.5 |
-62.97 |
0 |
7 |
-1 |
96 |
431.468 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
4.29 |
11.21 |
-22.54 |
1 |
7 |
0 |
93 |
432.476 |
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)
|
4.29 |
12.44 |
-53.87 |
0 |
7 |
-1 |
96 |
431.468 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
4.29 |
11.15 |
-18.38 |
1 |
7 |
0 |
93 |
432.476 |
7 |
↓
|
|
|
Analogs
-
9507828
-
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)
|
3.00 |
10.77 |
-66.56 |
0 |
8 |
-1 |
105 |
433.44 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
3.00 |
9.47 |
-26.23 |
1 |
8 |
0 |
102 |
434.448 |
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)
|
3.00 |
10.72 |
-65.75 |
0 |
8 |
-1 |
105 |
433.44 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
3.00 |
9.42 |
-25.44 |
1 |
8 |
0 |
102 |
434.448 |
6 |
↓
|
|
|
Analogs
-
8996615
-
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)
|
2.41 |
8.25 |
-58.34 |
1 |
8 |
-1 |
116 |
423.376 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
2.41 |
6.96 |
-23.07 |
2 |
8 |
0 |
113 |
424.384 |
5 |
↓
|
|
|
Analogs
-
8996615
-
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)
|
2.41 |
8.14 |
-58.1 |
1 |
8 |
-1 |
116 |
423.376 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
2.41 |
6.84 |
-22.78 |
2 |
8 |
0 |
113 |
424.384 |
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)
|
2.78 |
8.93 |
-65.7 |
1 |
8 |
-1 |
116 |
437.403 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
2.78 |
7.64 |
-27.83 |
2 |
8 |
0 |
113 |
438.411 |
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)
|
2.78 |
8.84 |
-65.08 |
1 |
8 |
-1 |
116 |
437.403 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
2.78 |
7.55 |
-27.32 |
2 |
8 |
0 |
113 |
438.411 |
6 |
↓
|
|
|
Analogs
-
8856316
-
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)
|
3.77 |
11.31 |
-61.28 |
0 |
8 |
-1 |
105 |
447.467 |
8 |
↓
|
Lo
Low (pH 4.5-6)
|
3.77 |
10.02 |
-23.09 |
1 |
8 |
0 |
102 |
448.475 |
8 |
↓
|
|
|
Analogs
-
8856316
-
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)
|
3.77 |
11.32 |
-52.36 |
0 |
8 |
-1 |
105 |
447.467 |
8 |
↓
|
Lo
Low (pH 4.5-6)
|
3.77 |
10.02 |
-19 |
1 |
8 |
0 |
102 |
448.475 |
8 |
↓
|
|
|
Analogs
-
8895044
-
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)
|
4.04 |
11.41 |
-45.04 |
0 |
8 |
-1 |
105 |
459.478 |
9 |
↓
|
Lo
Low (pH 4.5-6)
|
4.04 |
10.28 |
-20.59 |
1 |
8 |
0 |
102 |
460.486 |
9 |
↓
|
|
|
Analogs
-
8895044
-
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)
|
4.04 |
11.45 |
-45.38 |
0 |
8 |
-1 |
105 |
459.478 |
9 |
↓
|
Lo
Low (pH 4.5-6)
|
4.04 |
10.32 |
-20.37 |
1 |
8 |
0 |
102 |
460.486 |
9 |
↓
|
|
|
Analogs
-
8893910
-
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)
|
4.27 |
12.11 |
-61.34 |
0 |
8 |
-1 |
105 |
461.494 |
9 |
↓
|
Lo
Low (pH 4.5-6)
|
4.27 |
10.81 |
-23.03 |
1 |
8 |
0 |
102 |
462.502 |
9 |
↓
|
|
|
Analogs
-
8893910
-
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)
|
4.27 |
12.11 |
-52.13 |
0 |
8 |
-1 |
105 |
461.494 |
9 |
↓
|
Lo
Low (pH 4.5-6)
|
4.27 |
10.82 |
-18.75 |
1 |
8 |
0 |
102 |
462.502 |
9 |
↓
|
|
|
Analogs
-
8738641
-
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)
|
3.36 |
10.75 |
-46.54 |
0 |
9 |
-1 |
114 |
477.493 |
9 |
↓
|
Lo
Low (pH 4.5-6)
|
3.36 |
9.62 |
-21.83 |
1 |
9 |
0 |
111 |
478.501 |
9 |
↓
|
|
|
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)
|
3.36 |
10.76 |
-46.56 |
0 |
9 |
-1 |
114 |
477.493 |
9 |
↓
|
Lo
Low (pH 4.5-6)
|
3.36 |
9.63 |
-22.47 |
1 |
9 |
0 |
111 |
478.501 |
9 |
↓
|
|
|
Analogs
-
13003337
-
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)
|
3.40 |
10.18 |
-62.47 |
0 |
8 |
-1 |
105 |
433.44 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
3.40 |
8.89 |
-23.6 |
1 |
8 |
0 |
102 |
434.448 |
6 |
↓
|
|
|
Analogs
-
13003337
-
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)
|
3.40 |
10.12 |
-52.81 |
0 |
8 |
-1 |
105 |
433.44 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
3.40 |
8.82 |
-18.7 |
1 |
8 |
0 |
102 |
434.448 |
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)
|
4.27 |
11.9 |
-62.11 |
0 |
8 |
-1 |
105 |
461.494 |
8 |
↓
|
Lo
Low (pH 4.5-6)
|
4.27 |
10.61 |
-23.21 |
1 |
8 |
0 |
102 |
462.502 |
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)
|
4.27 |
11.82 |
-52.49 |
0 |
8 |
-1 |
105 |
461.494 |
8 |
↓
|
Lo
Low (pH 4.5-6)
|
4.27 |
10.53 |
-18.31 |
1 |
8 |
0 |
102 |
462.502 |
8 |
↓
|
|
|
Analogs
-
8827592
-
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)
|
2.99 |
9.62 |
-47.13 |
0 |
9 |
-1 |
114 |
463.466 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
2.99 |
8.49 |
-22.98 |
1 |
9 |
0 |
111 |
464.474 |
7 |
↓
|
|
|
Analogs
-
8827592
-
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)
|
2.99 |
9.64 |
-47.43 |
0 |
9 |
-1 |
114 |
463.466 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
2.99 |
8.51 |
-22.88 |
1 |
9 |
0 |
111 |
464.474 |
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)
|
3.36 |
10.75 |
-63.36 |
0 |
9 |
-1 |
114 |
477.493 |
8 |
↓
|
Lo
Low (pH 4.5-6)
|
3.36 |
9.46 |
-25.55 |
1 |
9 |
0 |
111 |
478.501 |
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)
|
3.36 |
10.72 |
-61.11 |
0 |
9 |
-1 |
114 |
477.493 |
8 |
↓
|
Lo
Low (pH 4.5-6)
|
3.36 |
9.42 |
-23.17 |
1 |
9 |
0 |
111 |
478.501 |
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)
|
2.97 |
9.58 |
-44.08 |
0 |
10 |
-1 |
123 |
493.492 |
8 |
↓
|
Lo
Low (pH 4.5-6)
|
2.97 |
8.45 |
-25.74 |
1 |
10 |
0 |
121 |
494.5 |
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)
|
2.97 |
9.58 |
-47.39 |
0 |
10 |
-1 |
123 |
493.492 |
8 |
↓
|
Lo
Low (pH 4.5-6)
|
2.97 |
8.45 |
-23.68 |
1 |
10 |
0 |
121 |
494.5 |
8 |
↓
|
|
|
Analogs
-
9009104
-
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)
|
3.57 |
10.21 |
-44.07 |
0 |
7 |
-1 |
96 |
423.832 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
3.57 |
9.08 |
-21.56 |
1 |
7 |
0 |
93 |
424.84 |
5 |
↓
|
|
|
Analogs
-
9009104
-
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)
|
3.57 |
10.23 |
-44.27 |
0 |
7 |
-1 |
96 |
423.832 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
3.57 |
9.1 |
-21.24 |
1 |
7 |
0 |
93 |
424.84 |
5 |
↓
|
|
|
Analogs
-
9009104
-
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)
|
4.02 |
10.88 |
-44.39 |
0 |
7 |
-1 |
96 |
437.859 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
4.02 |
9.76 |
-21.49 |
1 |
7 |
0 |
93 |
438.867 |
5 |
↓
|
|
|
Analogs
-
9009104
-
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)
|
4.02 |
10.9 |
-44.6 |
0 |
7 |
-1 |
96 |
437.859 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
4.02 |
9.77 |
-21.23 |
1 |
7 |
0 |
93 |
438.867 |
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)
|
3.09 |
7.35 |
-47.59 |
1 |
8 |
-1 |
116 |
439.831 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
3.09 |
6.22 |
-25.04 |
2 |
8 |
0 |
113 |
440.839 |
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)
|
3.09 |
7.36 |
-47.77 |
1 |
8 |
-1 |
116 |
439.831 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
3.09 |
6.23 |
-24.52 |
2 |
8 |
0 |
113 |
440.839 |
5 |
↓
|
|
|
Analogs
-
8827797
-
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)
|
2.91 |
7.49 |
-45.54 |
1 |
9 |
-1 |
125 |
469.857 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
2.91 |
6.36 |
-24.25 |
2 |
9 |
0 |
122 |
470.865 |
6 |
↓
|
|
|
Analogs
-
8827797
-
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)
|
2.91 |
7.52 |
-45.42 |
1 |
9 |
-1 |
125 |
469.857 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
2.91 |
6.39 |
-23.56 |
2 |
9 |
0 |
122 |
470.865 |
6 |
↓
|
|
|
Analogs
-
8996867
-
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)
|
3.28 |
8.82 |
-69.23 |
1 |
9 |
-1 |
125 |
483.884 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
3.28 |
7.52 |
-31.18 |
2 |
9 |
0 |
122 |
484.892 |
7 |
↓
|
|
|
Analogs
-
8996867
-
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)
|
3.28 |
8.46 |
-59.34 |
1 |
9 |
-1 |
125 |
483.884 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
3.28 |
7.17 |
-23.26 |
2 |
9 |
0 |
122 |
484.892 |
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)
|
3.58 |
9.78 |
-44.3 |
0 |
8 |
-1 |
105 |
453.858 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
3.58 |
8.63 |
-23.8 |
1 |
8 |
0 |
102 |
454.866 |
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)
|
3.58 |
10.97 |
-43.02 |
0 |
8 |
-1 |
105 |
453.858 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
3.58 |
9.84 |
-21.94 |
1 |
8 |
0 |
102 |
454.866 |
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)
|
3.62 |
10.01 |
-61.91 |
0 |
8 |
-1 |
105 |
453.858 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
3.62 |
8.71 |
-25.59 |
1 |
8 |
0 |
102 |
454.866 |
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)
|
3.62 |
9.95 |
-50.18 |
0 |
8 |
-1 |
105 |
453.858 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
3.62 |
8.65 |
-18.17 |
1 |
8 |
0 |
102 |
454.866 |
6 |
↓
|
|
|
Analogs
-
35521049
-
-
35521051
-
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)
|
4.00 |
10.93 |
-61.7 |
0 |
8 |
-1 |
105 |
467.885 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
4.00 |
9.64 |
-25.4 |
1 |
8 |
0 |
102 |
468.893 |
7 |
↓
|
|
|
Analogs
-
35521049
-
-
35521051
-
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)
|
4.00 |
10.87 |
-49.95 |
0 |
8 |
-1 |
105 |
467.885 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
4.00 |
9.58 |
-18.01 |
1 |
8 |
0 |
102 |
468.893 |
7 |
↓
|
|