|
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)
|
1.87 |
5.31 |
-12.52 |
3 |
9 |
0 |
120 |
358.402 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
1.87 |
5.7 |
-36.31 |
4 |
9 |
1 |
122 |
359.41 |
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)
|
1.87 |
5.22 |
-12.46 |
3 |
9 |
0 |
120 |
358.402 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
1.87 |
5.62 |
-36.29 |
4 |
9 |
1 |
122 |
359.41 |
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)
|
3.43 |
11.35 |
-40.05 |
2 |
6 |
1 |
77 |
384.872 |
2 |
↓
|
|
|
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)
|
3.43 |
11.35 |
-39.9 |
2 |
6 |
1 |
77 |
384.872 |
2 |
↓
|
|
|
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)
|
3.43 |
11.35 |
-39.93 |
2 |
6 |
1 |
77 |
384.872 |
2 |
↓
|
|
|
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)
|
3.43 |
11.35 |
-40.02 |
2 |
6 |
1 |
77 |
384.872 |
2 |
↓
|
|
|
Analogs
-
11990352
-
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)
|
3.74 |
9.36 |
-16.03 |
3 |
9 |
0 |
120 |
448.527 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
3.74 |
9.74 |
-38.39 |
4 |
9 |
1 |
122 |
449.535 |
7 |
↓
|
|
|
Analogs
-
11990351
-
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)
|
3.74 |
9.32 |
-15.79 |
3 |
9 |
0 |
120 |
448.527 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
3.74 |
9.7 |
-38.06 |
4 |
9 |
1 |
122 |
449.535 |
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)
|
0.51 |
8.7 |
-31.07 |
4 |
5 |
1 |
67 |
240.29 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.77 |
8.29 |
-29.71 |
4 |
5 |
1 |
66 |
240.29 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.77 |
8.19 |
-13.28 |
3 |
5 |
0 |
65 |
239.282 |
2 |
↓
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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 |
9.16 |
-15.58 |
0 |
6 |
0 |
65 |
339.786 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.62 |
10.29 |
-26.94 |
2 |
6 |
1 |
70 |
340.794 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.62 |
9.5 |
-37.78 |
1 |
6 |
1 |
67 |
340.794 |
3 |
↓
|
|
|
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 |
9.61 |
-15.9 |
0 |
6 |
0 |
65 |
339.786 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.62 |
10.3 |
-26.91 |
2 |
6 |
1 |
70 |
340.794 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.62 |
9.93 |
-37.95 |
1 |
6 |
1 |
67 |
340.794 |
3 |
↓
|
|
|
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 |
10.23 |
-8.07 |
1 |
5 |
0 |
59 |
327.75 |
2 |
↓
|
Ref
Reference (pH 7)
|
3.70 |
9.66 |
-15.09 |
0 |
5 |
0 |
56 |
327.75 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
3.71 |
10.43 |
-25.19 |
2 |
5 |
1 |
60 |
328.758 |
2 |
↓
|
|
|
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 |
10.23 |
-8.07 |
1 |
5 |
0 |
59 |
327.75 |
2 |
↓
|
Ref
Reference (pH 7)
|
3.70 |
10.42 |
-14.79 |
0 |
5 |
0 |
56 |
327.75 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
3.71 |
10.42 |
-25.18 |
2 |
5 |
1 |
60 |
328.758 |
2 |
↓
|
|
|
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)
|
1.37 |
3.78 |
-16.75 |
3 |
9 |
0 |
120 |
395.217 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
1.37 |
4.16 |
-39.49 |
4 |
9 |
1 |
122 |
396.225 |
4 |
↓
|
|
|
Analogs
-
4368731
-
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)
|
2.15 |
7.16 |
-16.62 |
3 |
9 |
0 |
120 |
410.409 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
2.15 |
7.54 |
-37.95 |
4 |
9 |
1 |
122 |
411.417 |
6 |
↓
|
|
|
Analogs
-
4368737
-
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)
|
3.19 |
7.6 |
-16.84 |
3 |
8 |
0 |
111 |
414.828 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
3.19 |
7.99 |
-36.42 |
4 |
8 |
1 |
113 |
415.836 |
5 |
↓
|
|
|
Analogs
-
8926989
-
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 |
8 |
-16.1 |
3 |
8 |
0 |
111 |
431.283 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
3.70 |
8.39 |
-35.75 |
4 |
8 |
1 |
113 |
432.291 |
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)
|
3.67 |
9.26 |
-18.38 |
0 |
6 |
0 |
65 |
339.786 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.67 |
10.25 |
-33.7 |
2 |
6 |
1 |
70 |
340.794 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.67 |
9.6 |
-42.9 |
1 |
6 |
1 |
67 |
340.794 |
3 |
↓
|
|
|
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 |
9.72 |
-17.53 |
0 |
6 |
0 |
65 |
339.786 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.67 |
10.25 |
-33.68 |
2 |
6 |
1 |
70 |
340.794 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.67 |
10.04 |
-43.9 |
1 |
6 |
1 |
67 |
340.794 |
3 |
↓
|
|
|
Analogs
-
14246080
-
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)
|
3.19 |
13.46 |
-16.99 |
1 |
9 |
0 |
95 |
446.474 |
2 |
↓
|
|
|
Analogs
-
14246079
-
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)
|
3.19 |
13.46 |
-16.99 |
1 |
9 |
0 |
95 |
446.474 |
2 |
↓
|
|
|
Analogs
-
4550929
-
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)
|
3.10 |
9.26 |
-25.36 |
2 |
5 |
1 |
60 |
254.317 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
3.10 |
8.91 |
-9.32 |
1 |
5 |
0 |
59 |
253.309 |
1 |
↓
|
|
|
Analogs
-
4550928
-
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)
|
3.10 |
9.18 |
-25.32 |
2 |
5 |
1 |
60 |
254.317 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
3.10 |
8.83 |
-9.3 |
1 |
5 |
0 |
59 |
253.309 |
1 |
↓
|
|
|
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)
|
5.05 |
11.91 |
-41.23 |
2 |
5 |
1 |
60 |
424.109 |
2 |
↓
|
|
|
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)
|
5.05 |
11.9 |
-41.27 |
2 |
5 |
1 |
60 |
424.109 |
2 |
↓
|
|