|
Analogs
-
39365448
-
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)
|
4.01 |
6.47 |
-36.61 |
2 |
4 |
1 |
43 |
255.382 |
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)
|
1.56 |
6.51 |
-93.8 |
3 |
2 |
2 |
21 |
184.327 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.56 |
4.35 |
-37.44 |
2 |
2 |
1 |
20 |
183.319 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.56 |
5.07 |
-29.9 |
2 |
2 |
1 |
16 |
183.319 |
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)
|
1.56 |
6.5 |
-93.7 |
3 |
2 |
2 |
21 |
184.327 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.56 |
5.19 |
-30.17 |
2 |
2 |
1 |
16 |
183.319 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.56 |
4.04 |
-37.53 |
2 |
2 |
1 |
20 |
183.319 |
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)
|
0.27 |
1.42 |
-40.92 |
3 |
2 |
1 |
31 |
155.265 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
0.27 |
3.56 |
-28.91 |
3 |
2 |
1 |
30 |
155.265 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
0.27 |
3.88 |
-105.81 |
4 |
2 |
2 |
32 |
156.273 |
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)
|
0.27 |
1.71 |
-40.46 |
3 |
2 |
1 |
31 |
155.265 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
0.27 |
3.55 |
-28.72 |
3 |
2 |
1 |
30 |
155.265 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
0.27 |
3.87 |
-105.97 |
4 |
2 |
2 |
32 |
156.273 |
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)
|
0.58 |
4.63 |
-97.98 |
4 |
2 |
2 |
32 |
170.3 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.58 |
4.25 |
-29.45 |
3 |
2 |
1 |
30 |
169.292 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.58 |
2.16 |
-42.65 |
3 |
2 |
1 |
31 |
169.292 |
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)
|
0.58 |
4.62 |
-98.03 |
4 |
2 |
2 |
32 |
170.3 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.58 |
4.26 |
-29.74 |
3 |
2 |
1 |
30 |
169.292 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.58 |
2.46 |
-42.46 |
3 |
2 |
1 |
31 |
169.292 |
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)
|
0.70 |
4.89 |
-110.22 |
4 |
2 |
2 |
32 |
170.3 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
0.70 |
2.62 |
-40.32 |
3 |
2 |
1 |
31 |
169.292 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
0.70 |
4.16 |
-26.57 |
3 |
2 |
1 |
30 |
169.292 |
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)
|
0.70 |
4.28 |
-107.68 |
4 |
2 |
2 |
32 |
170.3 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
0.70 |
4.47 |
-25.24 |
3 |
2 |
1 |
30 |
169.292 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
0.70 |
2.21 |
-42.43 |
3 |
2 |
1 |
31 |
169.292 |
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)
|
1.18 |
4.31 |
-30.02 |
2 |
2 |
1 |
16 |
169.292 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.18 |
5.57 |
-101.04 |
3 |
2 |
2 |
21 |
170.3 |
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)
|
1.18 |
4.32 |
-28.83 |
2 |
2 |
1 |
16 |
169.292 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.18 |
5.56 |
-100.85 |
3 |
2 |
2 |
21 |
170.3 |
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)
|
2.23 |
7.89 |
-93.94 |
3 |
2 |
2 |
21 |
212.381 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.23 |
5.73 |
-35.32 |
2 |
2 |
1 |
20 |
211.373 |
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)
|
2.23 |
7.88 |
-93.65 |
3 |
2 |
2 |
21 |
212.381 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.23 |
5.42 |
-35.37 |
2 |
2 |
1 |
20 |
211.373 |
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)
|
1.56 |
6.52 |
-91.62 |
3 |
2 |
2 |
21 |
184.327 |
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)
|
1.68 |
6.65 |
-103.47 |
3 |
2 |
2 |
21 |
184.327 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.68 |
4.61 |
-35.01 |
2 |
2 |
1 |
20 |
183.319 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.68 |
5.12 |
-27.28 |
2 |
2 |
1 |
16 |
183.319 |
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)
|
1.68 |
6.19 |
-102.37 |
3 |
2 |
2 |
21 |
184.327 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.68 |
4.1 |
-37.26 |
2 |
2 |
1 |
20 |
183.319 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.68 |
5.94 |
-25.77 |
2 |
2 |
1 |
16 |
183.319 |
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)
|
-0.31 |
2.98 |
-92.06 |
5 |
4 |
2 |
61 |
227.352 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
-0.31 |
2.6 |
-36.18 |
4 |
4 |
1 |
60 |
226.344 |
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)
|
-0.31 |
2.96 |
-92.02 |
5 |
4 |
2 |
61 |
227.352 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
-0.31 |
2.58 |
-36.19 |
4 |
4 |
1 |
60 |
226.344 |
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)
|
1.10 |
4.78 |
-104.68 |
4 |
2 |
2 |
32 |
184.327 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.10 |
4.46 |
-28.08 |
3 |
2 |
1 |
30 |
183.319 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.10 |
3.12 |
-41.72 |
3 |
2 |
1 |
31 |
183.319 |
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)
|
1.10 |
5.24 |
-107.35 |
4 |
2 |
2 |
32 |
184.327 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.10 |
3.14 |
-38.04 |
3 |
2 |
1 |
31 |
183.319 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.10 |
5.15 |
-25.42 |
3 |
2 |
1 |
30 |
183.319 |
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)
|
1.10 |
5.19 |
-107.44 |
4 |
2 |
2 |
32 |
184.327 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.10 |
3.2 |
-37.27 |
3 |
2 |
1 |
31 |
183.319 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.10 |
4.86 |
-28.2 |
3 |
2 |
1 |
30 |
183.319 |
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)
|
1.10 |
4.72 |
-104.65 |
4 |
2 |
2 |
32 |
184.327 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.10 |
3.03 |
-40.88 |
3 |
2 |
1 |
31 |
183.319 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.10 |
4.98 |
-25.57 |
3 |
2 |
1 |
30 |
183.319 |
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)
|
0.98 |
5.31 |
-98.93 |
4 |
2 |
2 |
32 |
184.327 |
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)
|
0.98 |
5.21 |
-95.5 |
4 |
2 |
2 |
32 |
184.327 |
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)
|
0.74 |
4.91 |
-109.79 |
4 |
2 |
2 |
32 |
170.3 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
0.74 |
2.66 |
-36.81 |
3 |
2 |
1 |
31 |
169.292 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
0.74 |
4.54 |
-27.04 |
3 |
2 |
1 |
30 |
169.292 |
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)
|
0.74 |
4.52 |
-106.95 |
4 |
2 |
2 |
32 |
170.3 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
0.74 |
2.35 |
-39.96 |
3 |
2 |
1 |
31 |
169.292 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
0.74 |
4.21 |
-29.18 |
3 |
2 |
1 |
30 |
169.292 |
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)
|
0.97 |
4.8 |
-103.3 |
4 |
2 |
2 |
32 |
184.327 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.97 |
3.15 |
-42.32 |
3 |
2 |
1 |
31 |
183.319 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
0.97 |
4.41 |
-28.29 |
3 |
2 |
1 |
30 |
183.319 |
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)
|
0.97 |
4.89 |
-99.82 |
4 |
2 |
2 |
32 |
184.327 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.97 |
2.83 |
-43.16 |
3 |
2 |
1 |
31 |
183.319 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
0.97 |
4.5 |
-28.33 |
3 |
2 |
1 |
30 |
183.319 |
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)
|
1.03 |
4.55 |
-107.75 |
4 |
2 |
2 |
32 |
184.327 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.03 |
2.48 |
-42.85 |
3 |
2 |
1 |
31 |
183.319 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.03 |
4.95 |
-24.94 |
3 |
2 |
1 |
30 |
183.319 |
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)
|
1.03 |
4.42 |
-107.19 |
4 |
2 |
2 |
32 |
184.327 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.03 |
2.45 |
-42.8 |
3 |
2 |
1 |
31 |
183.319 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.03 |
5.05 |
-24.87 |
3 |
2 |
1 |
30 |
183.319 |
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)
|
1.03 |
4.99 |
-109.97 |
4 |
2 |
2 |
32 |
184.327 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.03 |
2.45 |
-43.09 |
3 |
2 |
1 |
31 |
183.319 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.03 |
4.84 |
-24.36 |
3 |
2 |
1 |
30 |
183.319 |
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)
|
1.03 |
5.15 |
-109.64 |
4 |
2 |
2 |
32 |
184.327 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.03 |
3.44 |
-39.99 |
3 |
2 |
1 |
31 |
183.319 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.03 |
4.95 |
-24.28 |
3 |
2 |
1 |
30 |
183.319 |
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)
|
0.85 |
5.25 |
-91.22 |
4 |
2 |
2 |
32 |
184.327 |
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)
|
0.85 |
5.24 |
-91.3 |
4 |
2 |
2 |
32 |
184.327 |
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)
|
0.98 |
5.17 |
-103.34 |
4 |
2 |
2 |
32 |
184.327 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.98 |
4.85 |
-30.65 |
3 |
2 |
1 |
30 |
183.319 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.98 |
2.99 |
-40.35 |
3 |
2 |
1 |
31 |
183.319 |
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)
|
0.98 |
5.28 |
-102.49 |
4 |
2 |
2 |
32 |
184.327 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.98 |
4.99 |
-27.74 |
3 |
2 |
1 |
30 |
183.319 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.98 |
3.1 |
-40.31 |
3 |
2 |
1 |
31 |
183.319 |
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)
|
0.98 |
5.26 |
-101.9 |
4 |
2 |
2 |
32 |
184.327 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.98 |
4.94 |
-30.76 |
3 |
2 |
1 |
30 |
183.319 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.98 |
2.81 |
-40.77 |
3 |
2 |
1 |
31 |
183.319 |
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)
|
0.98 |
5.17 |
-103.16 |
4 |
2 |
2 |
32 |
184.327 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.98 |
4.88 |
-27.65 |
3 |
2 |
1 |
30 |
183.319 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.98 |
2.7 |
-40.89 |
3 |
2 |
1 |
31 |
183.319 |
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 |
4.75 |
-107.52 |
4 |
2 |
2 |
32 |
184.327 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
0.94 |
2.89 |
-43.88 |
3 |
2 |
1 |
31 |
183.319 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
0.94 |
4.29 |
-26.93 |
3 |
2 |
1 |
30 |
183.319 |
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 |
5.2 |
-111 |
4 |
2 |
2 |
32 |
184.327 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
0.94 |
3.45 |
-39.23 |
3 |
2 |
1 |
31 |
183.319 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
0.94 |
4.95 |
-25.51 |
3 |
2 |
1 |
30 |
183.319 |
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)
|
0.91 |
4.79 |
-98.05 |
4 |
2 |
2 |
32 |
184.327 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.91 |
4.43 |
-28.49 |
3 |
2 |
1 |
30 |
183.319 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.91 |
2.72 |
-43.07 |
3 |
2 |
1 |
31 |
183.319 |
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)
|
0.91 |
4.93 |
-98.14 |
4 |
2 |
2 |
32 |
184.327 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.91 |
4.57 |
-28.4 |
3 |
2 |
1 |
30 |
183.319 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.91 |
2.83 |
-42.74 |
3 |
2 |
1 |
31 |
183.319 |
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)
|
0.91 |
4.93 |
-98.18 |
4 |
2 |
2 |
32 |
184.327 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.91 |
4.55 |
-28.18 |
3 |
2 |
1 |
30 |
183.319 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.91 |
2.83 |
-42.75 |
3 |
2 |
1 |
31 |
183.319 |
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)
|
0.91 |
4.78 |
-98.11 |
4 |
2 |
2 |
32 |
184.327 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.91 |
4.4 |
-28.26 |
3 |
2 |
1 |
30 |
183.319 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.91 |
2.31 |
-43.41 |
3 |
2 |
1 |
31 |
183.319 |
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)
|
1.03 |
5.28 |
-89.34 |
4 |
2 |
2 |
32 |
184.327 |
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)
|
2.01 |
7.14 |
-85.52 |
3 |
2 |
2 |
21 |
198.354 |
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)
|
1.95 |
6.68 |
-98.28 |
3 |
2 |
2 |
21 |
198.354 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.95 |
5.23 |
-27.53 |
2 |
2 |
1 |
16 |
197.346 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.95 |
5.11 |
-37.54 |
2 |
2 |
1 |
20 |
197.346 |
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)
|
1.95 |
6.77 |
-95.76 |
3 |
2 |
2 |
21 |
198.354 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.95 |
5.33 |
-28.69 |
2 |
2 |
1 |
16 |
197.346 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.95 |
4.71 |
-38.26 |
2 |
2 |
1 |
20 |
197.346 |
4 |
↓
|
|