|
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)
|
2.76 |
6.3 |
-10.58 |
1 |
4 |
0 |
62 |
284.388 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
2.76 |
7.53 |
-48.45 |
2 |
4 |
1 |
66 |
285.396 |
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)
|
2.76 |
6.48 |
-9.77 |
1 |
4 |
0 |
62 |
284.388 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
2.76 |
7.7 |
-47.81 |
2 |
4 |
1 |
66 |
285.396 |
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)
|
2.38 |
5.79 |
-10.38 |
2 |
4 |
0 |
76 |
270.361 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
2.38 |
6.08 |
-53.23 |
3 |
4 |
1 |
77 |
271.369 |
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)
|
2.38 |
5.76 |
-10.66 |
2 |
4 |
0 |
76 |
270.361 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
2.38 |
6.06 |
-53.35 |
3 |
4 |
1 |
77 |
271.369 |
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)
|
3.13 |
7.38 |
-9.06 |
1 |
4 |
0 |
62 |
298.415 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
3.13 |
8.35 |
-46.45 |
2 |
4 |
1 |
66 |
299.423 |
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)
|
3.13 |
7.19 |
-9.85 |
1 |
4 |
0 |
62 |
298.415 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
3.13 |
8.2 |
-45.11 |
2 |
4 |
1 |
66 |
299.423 |
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)
|
0.24 |
8.17 |
-37.03 |
2 |
5 |
0 |
83 |
303.387 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
0.24 |
7.42 |
-52.06 |
1 |
5 |
-1 |
78 |
302.379 |
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)
|
0.24 |
8.12 |
-37.01 |
2 |
5 |
0 |
83 |
303.387 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
0.24 |
7.19 |
-47.09 |
1 |
5 |
-1 |
78 |
302.379 |
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)
|
1.70 |
4.38 |
-49.14 |
4 |
5 |
1 |
85 |
303.411 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.70 |
3.23 |
-11.22 |
3 |
5 |
0 |
81 |
302.403 |
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)
|
1.70 |
4.73 |
-48.74 |
4 |
5 |
1 |
85 |
303.411 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.70 |
3.58 |
-11.33 |
3 |
5 |
0 |
81 |
302.403 |
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)
|
2.46 |
6.74 |
-10.65 |
2 |
5 |
0 |
78 |
303.387 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
2.46 |
7.01 |
-48.69 |
3 |
5 |
1 |
80 |
304.395 |
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)
|
2.46 |
6.4 |
-10.35 |
2 |
5 |
0 |
78 |
303.387 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
2.46 |
6.68 |
-48.51 |
3 |
5 |
1 |
80 |
304.395 |
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)
|
-0.14 |
6.99 |
-38.68 |
3 |
5 |
0 |
94 |
289.36 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
-0.14 |
6.73 |
-49.67 |
2 |
5 |
-1 |
92 |
288.352 |
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)
|
-0.14 |
6.98 |
-39.27 |
3 |
5 |
0 |
94 |
289.36 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
-0.14 |
6.79 |
-50.36 |
2 |
5 |
-1 |
92 |
288.352 |
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)
|
1.33 |
3.28 |
-54.96 |
5 |
5 |
1 |
97 |
289.384 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
1.33 |
3.03 |
-11.79 |
4 |
5 |
0 |
95 |
288.376 |
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)
|
1.33 |
2.9 |
-54.7 |
5 |
5 |
1 |
97 |
289.384 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
1.33 |
2.59 |
-11.69 |
4 |
5 |
0 |
95 |
288.376 |
5 |
↓
|
|