|
|
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)
|
2.63 |
3.47 |
-6.66 |
1 |
4 |
0 |
43 |
256.305 |
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)
|
2.63 |
3.47 |
-6.66 |
1 |
4 |
0 |
43 |
256.305 |
3 |
↓
|
|
|
|
Analogs
-
37785705
-
-
37785706
-
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)
|
3.63 |
3.84 |
-7.36 |
1 |
4 |
0 |
43 |
335.201 |
3 |
↓
|
|
|
|
Analogs
-
37785705
-
-
37785706
-
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)
|
3.63 |
3.84 |
-7.38 |
1 |
4 |
0 |
43 |
335.201 |
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)
|
2.88 |
2.5 |
-9.09 |
1 |
5 |
0 |
53 |
286.331 |
4 |
↓
|
|
|
|
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)
|
2.88 |
2.5 |
-9.1 |
1 |
5 |
0 |
53 |
286.331 |
4 |
↓
|
|
|
|
Analogs
-
37785717
-
-
37785718
-
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)
|
4.11 |
4.3 |
-7.42 |
1 |
4 |
0 |
43 |
325.195 |
3 |
↓
|
|
|
|
Analogs
-
37785717
-
-
37785718
-
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)
|
4.11 |
4.3 |
-7.44 |
1 |
4 |
0 |
43 |
325.195 |
3 |
↓
|
|
|
|
Analogs
-
37785705
-
-
37785706
-
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)
|
3.23 |
5.38 |
-6.63 |
1 |
3 |
0 |
34 |
305.175 |
2 |
↓
|
|
Mid
Mid (pH 6-8)
|
3.23 |
5.84 |
-33.11 |
2 |
3 |
1 |
35 |
306.183 |
2 |
↓
|
|
|
|
Analogs
-
37785705
-
-
37785706
-
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)
|
3.23 |
5.37 |
-6.63 |
1 |
3 |
0 |
34 |
305.175 |
2 |
↓
|
|
Mid
Mid (pH 6-8)
|
3.23 |
5.83 |
-33.11 |
2 |
3 |
1 |
35 |
306.183 |
2 |
↓
|
|
|
|
Analogs
-
37785713
-
-
37785714
-
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)
|
2.48 |
4.05 |
-8.48 |
1 |
4 |
0 |
43 |
256.305 |
3 |
↓
|
|
Mid
Mid (pH 6-8)
|
2.48 |
4.61 |
-34.2 |
2 |
4 |
1 |
45 |
257.313 |
3 |
↓
|
|
|
|
Analogs
-
37785713
-
-
37785714
-
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)
|
2.48 |
4.03 |
-8.52 |
1 |
4 |
0 |
43 |
256.305 |
3 |
↓
|
|
Mid
Mid (pH 6-8)
|
2.48 |
4.6 |
-34.24 |
2 |
4 |
1 |
45 |
257.313 |
3 |
↓
|
|
|
|
Analogs
-
37785717
-
-
37785718
-
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)
|
3.71 |
5.83 |
-6.56 |
1 |
3 |
0 |
34 |
295.169 |
2 |
↓
|
|
Mid
Mid (pH 6-8)
|
3.71 |
6.28 |
-35.78 |
2 |
3 |
1 |
35 |
296.177 |
2 |
↓
|
|
|
|
Analogs
-
37785717
-
-
37785718
-
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)
|
3.71 |
5.83 |
-6.54 |
1 |
3 |
0 |
34 |
295.169 |
2 |
↓
|
|
Mid
Mid (pH 6-8)
|
3.71 |
6.28 |
-35.81 |
2 |
3 |
1 |
35 |
296.177 |
2 |
↓
|
|
|
|
Analogs
-
37785705
-
-
37785706
-
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)
|
3.26 |
7.05 |
-31.9 |
2 |
4 |
1 |
39 |
349.252 |
3 |
↓
|
|
|
|
Analogs
-
37785705
-
-
37785706
-
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)
|
3.26 |
7.03 |
-31.87 |
2 |
4 |
1 |
39 |
349.252 |
3 |
↓
|
|
|
|
Analogs
-
37785705
-
-
37785706
-
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 |
6.02 |
-6.99 |
1 |
3 |
0 |
34 |
339.62 |
2 |
↓
|
|
|
|
Analogs
-
37785705
-
-
37785706
-
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 |
6.01 |
-6.97 |
1 |
3 |
0 |
34 |
339.62 |
2 |
↓
|
|
|
|
Analogs
-
37785713
-
-
37785714
-
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 |
4.67 |
-8.5 |
1 |
4 |
0 |
43 |
290.75 |
3 |
↓
|
|
|
|
Analogs
-
37785713
-
-
37785714
-
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 |
4.67 |
-8.48 |
1 |
4 |
0 |
43 |
290.75 |
3 |
↓
|
|
|
|
Analogs
-
37785717
-
-
37785718
-
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)
|
4.51 |
6.46 |
-7.29 |
1 |
3 |
0 |
34 |
329.614 |
2 |
↓
|
|
|
|
Analogs
-
37785717
-
-
37785718
-
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)
|
4.51 |
6.46 |
-7.28 |
1 |
3 |
0 |
34 |
329.614 |
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)
|
3.68 |
7.33 |
-28.38 |
2 |
4 |
1 |
39 |
349.252 |
3 |
↓
|
|
Hi
High (pH 8-9.5)
|
3.68 |
6.98 |
-7.48 |
1 |
4 |
0 |
37 |
348.244 |
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)
|
3.68 |
7.32 |
-28.41 |
2 |
4 |
1 |
39 |
349.252 |
3 |
↓
|
|
Hi
High (pH 8-9.5)
|
3.68 |
6.98 |
-7.47 |
1 |
4 |
0 |
37 |
348.244 |
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)
|
3.79 |
5.02 |
-6.5 |
1 |
4 |
0 |
43 |
349.228 |
4 |
↓
|
|
|
|
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)
|
3.79 |
5.02 |
-6.5 |
1 |
4 |
0 |
43 |
349.228 |
4 |
↓
|
|
|
|
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)
|
3.46 |
7.82 |
-29.7 |
2 |
4 |
1 |
39 |
349.252 |
3 |
↓
|
|
Hi
High (pH 8-9.5)
|
3.46 |
7.36 |
-7.2 |
1 |
4 |
0 |
37 |
348.244 |
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)
|
3.46 |
7.83 |
-29.56 |
2 |
4 |
1 |
39 |
349.252 |
3 |
↓
|
|
Hi
High (pH 8-9.5)
|
3.46 |
7.37 |
-7.08 |
1 |
4 |
0 |
37 |
348.244 |
3 |
↓
|
|
|
|
Analogs
-
37785705
-
-
37785706
-
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)
|
3.41 |
4.09 |
-6.62 |
1 |
4 |
0 |
43 |
335.201 |
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)
|
3.41 |
4.09 |
-6.63 |
1 |
4 |
0 |
43 |
335.201 |
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)
|
2.66 |
2.76 |
-8.36 |
1 |
5 |
0 |
53 |
286.331 |
4 |
↓
|
|
|
|
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)
|
2.66 |
2.76 |
-8.37 |
1 |
5 |
0 |
53 |
286.331 |
4 |
↓
|
|
|
|
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)
|
3.89 |
4.54 |
-6.69 |
1 |
4 |
0 |
43 |
325.195 |
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)
|
3.89 |
4.54 |
-6.7 |
1 |
4 |
0 |
43 |
325.195 |
3 |
↓
|
|