|
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)
|
1.39 |
3.8 |
-36.67 |
2 |
3 |
1 |
29 |
213.345 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
1.39 |
6.06 |
-87.35 |
3 |
3 |
2 |
30 |
214.353 |
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)
|
2.11 |
5.29 |
-36.97 |
2 |
3 |
1 |
29 |
241.399 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.11 |
7.56 |
-88.88 |
3 |
3 |
2 |
30 |
242.407 |
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)
|
2.11 |
5.59 |
-36.69 |
2 |
3 |
1 |
29 |
241.399 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.11 |
7.51 |
-88.27 |
3 |
3 |
2 |
30 |
242.407 |
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)
|
2.11 |
5.58 |
-36.65 |
2 |
3 |
1 |
29 |
241.399 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.11 |
7.53 |
-88.3 |
3 |
3 |
2 |
30 |
242.407 |
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)
|
1.75 |
4.55 |
-36.75 |
2 |
3 |
1 |
29 |
227.372 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
1.75 |
6.82 |
-88.1 |
3 |
3 |
2 |
30 |
228.38 |
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)
|
1.75 |
4.55 |
-36.74 |
2 |
3 |
1 |
29 |
227.372 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
1.75 |
6.82 |
-88.11 |
3 |
3 |
2 |
30 |
228.38 |
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)
|
1.72 |
4.4 |
-36.69 |
2 |
3 |
1 |
29 |
227.372 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
1.72 |
6.58 |
-85.86 |
3 |
3 |
2 |
30 |
228.38 |
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)
|
1.72 |
4.4 |
-36.67 |
2 |
3 |
1 |
29 |
227.372 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
1.72 |
6.58 |
-85.87 |
3 |
3 |
2 |
30 |
228.38 |
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)
|
2.08 |
4.98 |
-36.4 |
2 |
3 |
1 |
29 |
241.399 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.08 |
7.16 |
-87.47 |
3 |
3 |
2 |
30 |
242.407 |
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)
|
2.08 |
5.15 |
-36.91 |
2 |
3 |
1 |
29 |
241.399 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.08 |
7.34 |
-86.54 |
3 |
3 |
2 |
30 |
242.407 |
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)
|
2.25 |
5.38 |
-36.59 |
2 |
3 |
1 |
29 |
241.399 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
2.25 |
7.64 |
-88.75 |
3 |
3 |
2 |
30 |
242.407 |
8 |
↓
|
|
|
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)
|
2.25 |
5.38 |
-36.56 |
2 |
3 |
1 |
29 |
241.399 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
2.25 |
7.65 |
-88.77 |
3 |
3 |
2 |
30 |
242.407 |
8 |
↓
|
|
|
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)
|
2.25 |
5.04 |
-36.63 |
2 |
3 |
1 |
29 |
241.399 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
2.25 |
7.2 |
-86.77 |
3 |
3 |
2 |
30 |
242.407 |
8 |
↓
|
|
|
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)
|
2.25 |
5.05 |
-36.6 |
2 |
3 |
1 |
29 |
241.399 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
2.25 |
7.21 |
-86.82 |
3 |
3 |
2 |
30 |
242.407 |
8 |
↓
|
|
|
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)
|
2.19 |
5.46 |
-36.61 |
2 |
3 |
1 |
29 |
241.399 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.19 |
7.41 |
-88.31 |
3 |
3 |
2 |
30 |
242.407 |
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)
|
2.56 |
6.19 |
-36.81 |
2 |
3 |
1 |
29 |
255.426 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.56 |
8.14 |
-88.98 |
3 |
3 |
2 |
30 |
256.434 |
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)
|
2.56 |
6.19 |
-36.84 |
2 |
3 |
1 |
29 |
255.426 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.56 |
8.15 |
-89.03 |
3 |
3 |
2 |
30 |
256.434 |
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)
|
2.19 |
4.78 |
-36.32 |
2 |
3 |
1 |
29 |
241.399 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.19 |
6.88 |
-85.32 |
3 |
3 |
2 |
30 |
242.407 |
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)
|
2.61 |
6.07 |
-36.57 |
2 |
3 |
1 |
29 |
255.426 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
2.61 |
7.91 |
-86.89 |
3 |
3 |
2 |
30 |
256.434 |
8 |
↓
|
|
|
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)
|
2.61 |
5.8 |
-36.82 |
2 |
3 |
1 |
29 |
255.426 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
2.61 |
7.96 |
-87.44 |
3 |
3 |
2 |
30 |
256.434 |
8 |
↓
|
|
|
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)
|
2.61 |
5.79 |
-36.79 |
2 |
3 |
1 |
29 |
255.426 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
2.61 |
7.95 |
-87.47 |
3 |
3 |
2 |
30 |
256.434 |
8 |
↓
|
|
|
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)
|
2.61 |
6.08 |
-36.56 |
2 |
3 |
1 |
29 |
255.426 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
2.61 |
7.93 |
-86.94 |
3 |
3 |
2 |
30 |
256.434 |
8 |
↓
|
|
|
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)
|
2.36 |
3.66 |
-32.76 |
3 |
4 |
1 |
49 |
299.479 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
2.36 |
5.61 |
-85.41 |
4 |
4 |
2 |
51 |
300.487 |
8 |
↓
|
|
|
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)
|
2.36 |
3.66 |
-32.83 |
3 |
4 |
1 |
49 |
299.479 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
2.36 |
5.62 |
-85.53 |
4 |
4 |
2 |
51 |
300.487 |
8 |
↓
|
|