|
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)
|
0.62 |
5.23 |
-38.82 |
1 |
4 |
0 |
54 |
213.277 |
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)
|
0.62 |
5.23 |
-39.18 |
1 |
4 |
0 |
54 |
213.277 |
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)
|
0.46 |
5.14 |
-45.7 |
1 |
4 |
0 |
54 |
199.25 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.46 |
2.72 |
-46.64 |
0 |
4 |
-1 |
53 |
198.242 |
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)
|
0.46 |
5.08 |
-46.27 |
1 |
4 |
0 |
54 |
199.25 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.46 |
2.73 |
-45.12 |
0 |
4 |
-1 |
53 |
198.242 |
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)
|
0.71 |
5.64 |
-46.95 |
1 |
4 |
0 |
54 |
213.277 |
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)
|
0.71 |
5.62 |
-46.53 |
1 |
4 |
0 |
54 |
213.277 |
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)
|
1.04 |
6.14 |
-43.05 |
1 |
4 |
0 |
54 |
227.304 |
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)
|
1.04 |
6.09 |
-45.68 |
1 |
4 |
0 |
54 |
227.304 |
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)
|
0.94 |
5.64 |
-47 |
1 |
4 |
0 |
54 |
213.277 |
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)
|
0.94 |
5.72 |
-45.78 |
1 |
4 |
0 |
54 |
213.277 |
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)
|
0.47 |
1.86 |
-29.78 |
2 |
3 |
1 |
34 |
186.275 |
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)
|
0.47 |
1.91 |
-30.39 |
2 |
3 |
1 |
34 |
186.275 |
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)
|
1.02 |
3.04 |
-34.49 |
2 |
3 |
1 |
34 |
214.329 |
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)
|
1.02 |
2.99 |
-32.79 |
2 |
3 |
1 |
34 |
214.329 |
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)
|
0.20 |
1.3 |
-33.83 |
2 |
3 |
1 |
34 |
172.248 |
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)
|
0.20 |
1.3 |
-33.54 |
2 |
3 |
1 |
34 |
172.248 |
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)
|
-0.09 |
0.96 |
-40.45 |
3 |
3 |
1 |
40 |
185.291 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
-0.09 |
1.93 |
-30.99 |
3 |
3 |
1 |
40 |
185.291 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
-0.09 |
2.31 |
-112.37 |
4 |
3 |
2 |
41 |
186.299 |
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)
|
0.45 |
3.75 |
-96.34 |
4 |
3 |
2 |
41 |
214.353 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
0.45 |
1.49 |
-44.24 |
3 |
3 |
1 |
40 |
213.345 |
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)
|
0.45 |
3.46 |
-96.8 |
4 |
3 |
2 |
41 |
214.353 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
0.45 |
1.36 |
-45.9 |
3 |
3 |
1 |
40 |
213.345 |
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)
|
-0.26 |
1.32 |
-92.85 |
4 |
4 |
2 |
45 |
229.368 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
-0.26 |
-1.36 |
-44.02 |
3 |
4 |
1 |
43 |
228.36 |
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)
|
-0.26 |
1.24 |
-99.95 |
4 |
4 |
2 |
45 |
229.368 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
-0.26 |
-1.15 |
-44.38 |
3 |
4 |
1 |
43 |
228.36 |
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)
|
0.49 |
2.26 |
-102.07 |
4 |
4 |
2 |
45 |
257.422 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
0.49 |
0.16 |
-44.15 |
3 |
4 |
1 |
43 |
256.414 |
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)
|
0.49 |
2.42 |
-99.72 |
4 |
4 |
2 |
45 |
257.422 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
0.49 |
0.3 |
-44.43 |
3 |
4 |
1 |
43 |
256.414 |
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)
|
0.86 |
1.28 |
-42.13 |
3 |
3 |
1 |
40 |
213.345 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
0.86 |
3.15 |
-30.88 |
3 |
3 |
1 |
40 |
213.345 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
0.86 |
3.51 |
-120.55 |
4 |
3 |
2 |
41 |
214.353 |
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)
|
0.86 |
1.9 |
-43.21 |
3 |
3 |
1 |
40 |
213.345 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
0.86 |
3.83 |
-120.44 |
4 |
3 |
2 |
41 |
214.353 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
0.86 |
3.44 |
-30.23 |
3 |
3 |
1 |
40 |
213.345 |
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)
|
0.86 |
1.88 |
-43.63 |
3 |
3 |
1 |
40 |
213.345 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
0.86 |
3.83 |
-121.02 |
4 |
3 |
2 |
41 |
214.353 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
0.86 |
3.46 |
-30.1 |
3 |
3 |
1 |
40 |
213.345 |
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)
|
0.86 |
1.27 |
-42.46 |
3 |
3 |
1 |
40 |
213.345 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
0.86 |
3.16 |
-30.9 |
3 |
3 |
1 |
40 |
213.345 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
0.86 |
3.51 |
-120.97 |
4 |
3 |
2 |
41 |
214.353 |
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)
|
1.42 |
2.05 |
-42.08 |
3 |
3 |
1 |
40 |
227.372 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.42 |
4.28 |
-120.91 |
4 |
3 |
2 |
41 |
228.38 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.42 |
5.03 |
-28.36 |
3 |
3 |
1 |
40 |
227.372 |
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)
|
1.42 |
2.67 |
-43.33 |
3 |
3 |
1 |
40 |
227.372 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.42 |
4.13 |
-28.44 |
3 |
3 |
1 |
40 |
227.372 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.42 |
4.6 |
-120.94 |
4 |
3 |
2 |
41 |
228.38 |
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)
|
1.42 |
2.65 |
-43.83 |
3 |
3 |
1 |
40 |
227.372 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.42 |
4.17 |
-28.37 |
3 |
3 |
1 |
40 |
227.372 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.42 |
4.6 |
-121.63 |
4 |
3 |
2 |
41 |
228.38 |
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)
|
1.42 |
2.05 |
-42.53 |
3 |
3 |
1 |
40 |
227.372 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.42 |
5.03 |
-28.33 |
3 |
3 |
1 |
40 |
227.372 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.42 |
4.29 |
-121.55 |
4 |
3 |
2 |
41 |
228.38 |
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)
|
0.36 |
0.46 |
-42.21 |
3 |
3 |
1 |
40 |
199.318 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
0.36 |
2.68 |
-119.93 |
4 |
3 |
2 |
41 |
200.326 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
0.36 |
2.33 |
-30.76 |
3 |
3 |
1 |
40 |
199.318 |
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)
|
0.36 |
1.07 |
-43.28 |
3 |
3 |
1 |
40 |
199.318 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
0.36 |
2.61 |
-30.06 |
3 |
3 |
1 |
40 |
199.318 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
0.36 |
3 |
-119.76 |
4 |
3 |
2 |
41 |
200.326 |
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)
|
0.36 |
1.05 |
-43.5 |
3 |
3 |
1 |
40 |
199.318 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
0.36 |
2.64 |
-29.96 |
3 |
3 |
1 |
40 |
199.318 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
0.36 |
3 |
-119.89 |
4 |
3 |
2 |
41 |
200.326 |
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)
|
0.36 |
0.45 |
-42.43 |
3 |
3 |
1 |
40 |
199.318 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
0.36 |
2.32 |
-30.76 |
3 |
3 |
1 |
40 |
199.318 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
0.36 |
2.68 |
-119.99 |
4 |
3 |
2 |
41 |
200.326 |
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)
|
1.31 |
4.83 |
-115.14 |
4 |
3 |
2 |
41 |
228.38 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.31 |
3.81 |
-1.74 |
2 |
3 |
0 |
38 |
226.364 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.31 |
4 |
-46.71 |
3 |
3 |
1 |
40 |
227.372 |
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)
|
1.31 |
3.99 |
-121.25 |
4 |
3 |
2 |
41 |
228.38 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.31 |
1.71 |
-1.47 |
2 |
3 |
0 |
38 |
226.364 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.31 |
2.06 |
-43.23 |
3 |
3 |
1 |
40 |
227.372 |
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)
|
1.31 |
4.03 |
-116.45 |
4 |
3 |
2 |
41 |
228.38 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.31 |
1.64 |
-2.53 |
2 |
3 |
0 |
38 |
226.364 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.31 |
1.76 |
-44.8 |
3 |
3 |
1 |
40 |
227.372 |
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)
|
1.31 |
4.53 |
-117.51 |
4 |
3 |
2 |
41 |
228.38 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.31 |
4.44 |
-1.42 |
2 |
3 |
0 |
38 |
226.364 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.31 |
4.13 |
-46.79 |
3 |
3 |
1 |
40 |
227.372 |
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)
|
1.10 |
4.04 |
-121.51 |
4 |
3 |
2 |
41 |
228.38 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.10 |
4.79 |
-28.3 |
3 |
3 |
1 |
40 |
227.372 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.10 |
1.82 |
-42.36 |
3 |
3 |
1 |
40 |
227.372 |
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)
|
1.10 |
4.42 |
-121.35 |
4 |
3 |
2 |
41 |
228.38 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.10 |
3.95 |
-28.54 |
3 |
3 |
1 |
40 |
227.372 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.10 |
2.49 |
-42.93 |
3 |
3 |
1 |
40 |
227.372 |
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)
|
1.10 |
4.37 |
-122.11 |
4 |
3 |
2 |
41 |
228.38 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.10 |
3.94 |
-28.52 |
3 |
3 |
1 |
40 |
227.372 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.10 |
2.42 |
-43.95 |
3 |
3 |
1 |
40 |
227.372 |
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)
|
1.10 |
4.11 |
-122.38 |
4 |
3 |
2 |
41 |
228.38 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.10 |
1.88 |
-42.72 |
3 |
3 |
1 |
40 |
227.372 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.10 |
4.84 |
-28.32 |
3 |
3 |
1 |
40 |
227.372 |
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)
|
0.80 |
3.24 |
-121.08 |
4 |
3 |
2 |
41 |
214.353 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.80 |
0.48 |
-2.25 |
2 |
3 |
0 |
38 |
212.337 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
0.80 |
2.81 |
-28.13 |
3 |
3 |
1 |
40 |
213.345 |
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)
|
0.80 |
3.37 |
-115.58 |
4 |
3 |
2 |
41 |
214.353 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.80 |
1.17 |
-2.84 |
2 |
3 |
0 |
38 |
212.337 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
0.80 |
1.08 |
-44.79 |
3 |
3 |
1 |
40 |
213.345 |
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)
|
1.19 |
3.93 |
-119.16 |
4 |
3 |
2 |
41 |
228.38 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.19 |
1.29 |
-1.78 |
2 |
3 |
0 |
38 |
226.364 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.19 |
1.95 |
-42.64 |
3 |
3 |
1 |
40 |
227.372 |
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)
|
1.19 |
4.28 |
-119.26 |
4 |
3 |
2 |
41 |
228.38 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.19 |
2.16 |
-1.3 |
2 |
3 |
0 |
38 |
226.364 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.19 |
2.53 |
-43.56 |
3 |
3 |
1 |
40 |
227.372 |
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)
|
1.19 |
4.3 |
-119.87 |
4 |
3 |
2 |
41 |
228.38 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.19 |
2.1 |
-1.28 |
2 |
3 |
0 |
38 |
226.364 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.19 |
2.52 |
-43.96 |
3 |
3 |
1 |
40 |
227.372 |
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)
|
1.19 |
3.91 |
-119.49 |
4 |
3 |
2 |
41 |
228.38 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.19 |
1.27 |
-1.77 |
2 |
3 |
0 |
38 |
226.364 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.19 |
1.91 |
-43.07 |
3 |
3 |
1 |
40 |
227.372 |
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)
|
0.69 |
3.15 |
-109.28 |
4 |
3 |
2 |
41 |
214.353 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.69 |
0.81 |
-2.47 |
2 |
3 |
0 |
38 |
212.337 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
0.69 |
1.14 |
-39.88 |
3 |
3 |
1 |
40 |
213.345 |
2 |
↓
|
|