|
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)
|
3.04 |
5.54 |
-16.51 |
2 |
8 |
0 |
103 |
474.51 |
9 |
↓
|
Mid
Mid (pH 6-8)
|
3.04 |
5.55 |
-52.78 |
1 |
8 |
-1 |
105 |
473.502 |
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)
|
3.04 |
6.07 |
-16.86 |
2 |
8 |
0 |
103 |
474.51 |
9 |
↓
|
Mid
Mid (pH 6-8)
|
3.04 |
6.09 |
-49.91 |
1 |
8 |
-1 |
105 |
473.502 |
9 |
↓
|
|
|
Analogs
-
25462042
-
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)
|
4.12 |
7.2 |
-15.1 |
2 |
6 |
0 |
85 |
446.475 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
4.12 |
7.2 |
-49.42 |
1 |
6 |
-1 |
87 |
445.467 |
7 |
↓
|
|
|
Analogs
-
25462042
-
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)
|
4.12 |
7.19 |
-18.08 |
2 |
6 |
0 |
85 |
446.475 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
4.12 |
7.19 |
-52.71 |
1 |
6 |
-1 |
87 |
445.467 |
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)
|
3.62 |
8.79 |
-48.64 |
0 |
6 |
-1 |
78 |
441.504 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
3.62 |
8.7 |
-12.8 |
1 |
6 |
0 |
76 |
442.512 |
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)
|
2.84 |
5.34 |
-22.16 |
2 |
7 |
0 |
109 |
476.551 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.84 |
5.34 |
-56.27 |
1 |
7 |
-1 |
111 |
475.543 |
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)
|
2.84 |
5.34 |
-21.77 |
2 |
7 |
0 |
109 |
476.551 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.84 |
5.34 |
-57.15 |
1 |
7 |
-1 |
111 |
475.543 |
7 |
↓
|
|
|
Analogs
-
32235706
-
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)
|
4.03 |
6.5 |
-15.35 |
2 |
6 |
0 |
85 |
450.438 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
4.03 |
6.52 |
-50.54 |
1 |
6 |
-1 |
87 |
449.43 |
8 |
↓
|
|
|
Analogs
-
12552339
-
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 |
7.16 |
-65.6 |
2 |
7 |
-1 |
115 |
441.46 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
3.36 |
7.2 |
-122.58 |
1 |
7 |
-2 |
117 |
440.452 |
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)
|
3.20 |
7.03 |
-60.86 |
2 |
8 |
-1 |
125 |
465.507 |
9 |
↓
|
Hi
High (pH 8-9.5)
|
3.20 |
7.08 |
-114.43 |
1 |
8 |
-2 |
127 |
464.499 |
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)
|
3.47 |
7.34 |
-67.19 |
2 |
7 |
-1 |
115 |
441.46 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
3.47 |
7.37 |
-124.06 |
1 |
7 |
-2 |
117 |
440.452 |
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)
|
3.47 |
7.33 |
-66.4 |
2 |
7 |
-1 |
115 |
441.46 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
3.47 |
7.36 |
-123.84 |
1 |
7 |
-2 |
117 |
440.452 |
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)
|
3.76 |
7.84 |
-61.41 |
2 |
8 |
-1 |
125 |
479.534 |
9 |
↓
|
Hi
High (pH 8-9.5)
|
3.76 |
7.89 |
-115.34 |
1 |
8 |
-2 |
127 |
478.526 |
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)
|
3.76 |
8.43 |
-58.54 |
2 |
8 |
-1 |
125 |
479.534 |
9 |
↓
|
Hi
High (pH 8-9.5)
|
3.76 |
8.47 |
-111.51 |
1 |
8 |
-2 |
127 |
478.526 |
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)
|
3.92 |
9.21 |
-19.02 |
1 |
5 |
0 |
66 |
394.496 |
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)
|
5.76 |
11.73 |
-19.06 |
1 |
5 |
0 |
66 |
450.604 |
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)
|
5.76 |
11.7 |
-19.29 |
1 |
5 |
0 |
66 |
450.604 |
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)
|
5.96 |
10.69 |
-13.99 |
2 |
5 |
0 |
75 |
450.604 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
5.96 |
10.72 |
-55.09 |
1 |
5 |
-1 |
77 |
449.596 |
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)
|
5.96 |
10.69 |
-14.06 |
2 |
5 |
0 |
75 |
450.604 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
5.96 |
10.72 |
-55.25 |
1 |
5 |
-1 |
77 |
449.596 |
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)
|
3.67 |
7.5 |
-13.78 |
2 |
5 |
0 |
75 |
380.469 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.67 |
7.54 |
-54.41 |
1 |
5 |
-1 |
77 |
379.461 |
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)
|
4.13 |
7.74 |
-14.79 |
2 |
6 |
0 |
85 |
424.522 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
4.13 |
7.78 |
-54.88 |
1 |
6 |
-1 |
87 |
423.514 |
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)
|
4.37 |
9.54 |
-19.28 |
1 |
6 |
0 |
76 |
438.549 |
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)
|
3.68 |
7.06 |
-14.85 |
2 |
6 |
0 |
85 |
410.495 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
3.68 |
7.1 |
-54.53 |
1 |
6 |
-1 |
87 |
409.487 |
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)
|
3.91 |
7.36 |
-18.87 |
3 |
8 |
0 |
114 |
481.574 |
9 |
↓
|
Hi
High (pH 8-9.5)
|
3.91 |
7.4 |
-53.06 |
2 |
8 |
-1 |
116 |
480.566 |
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)
|
3.91 |
7.37 |
-18.99 |
3 |
8 |
0 |
114 |
481.574 |
9 |
↓
|
Hi
High (pH 8-9.5)
|
3.91 |
7.41 |
-53.12 |
2 |
8 |
-1 |
116 |
480.566 |
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)
|
3.53 |
6.52 |
-19.2 |
3 |
8 |
0 |
114 |
467.547 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
3.53 |
6.55 |
-53.17 |
2 |
8 |
-1 |
116 |
466.539 |
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)
|
3.53 |
6.54 |
-19.41 |
3 |
8 |
0 |
114 |
467.547 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
3.53 |
6.57 |
-53.19 |
2 |
8 |
-1 |
116 |
466.539 |
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)
|
3.35 |
6.52 |
-18.26 |
3 |
8 |
0 |
114 |
467.547 |
9 |
↓
|
Hi
High (pH 8-9.5)
|
3.35 |
6.56 |
-52.28 |
2 |
8 |
-1 |
116 |
466.539 |
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)
|
3.18 |
-3.96 |
-13.76 |
2 |
8 |
0 |
121 |
411.439 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
3.18 |
-3.53 |
-48.52 |
1 |
8 |
-1 |
123 |
410.431 |
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)
|
3.70 |
6.87 |
-18.77 |
2 |
6 |
0 |
85 |
410.495 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
3.70 |
7.3 |
-61.3 |
1 |
6 |
-1 |
87 |
409.487 |
7 |
↓
|
|