|
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)
|
2.35 |
6.21 |
-37.17 |
3 |
2 |
1 |
31 |
241.358 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
2.35 |
7.84 |
-115.81 |
4 |
2 |
2 |
32 |
242.366 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
2.35 |
7.48 |
-31.26 |
3 |
2 |
1 |
30 |
241.358 |
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)
|
2.35 |
5.8 |
-38.42 |
3 |
2 |
1 |
31 |
241.358 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
2.35 |
7.69 |
-109.35 |
4 |
2 |
2 |
32 |
242.366 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
2.35 |
7.45 |
-35.45 |
3 |
2 |
1 |
30 |
241.358 |
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)
|
2.36 |
6.91 |
-33.68 |
3 |
3 |
1 |
40 |
271.384 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
2.36 |
8.27 |
-102.35 |
4 |
3 |
2 |
41 |
272.392 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
2.36 |
7.92 |
-26.61 |
3 |
3 |
1 |
40 |
271.384 |
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)
|
2.36 |
5.62 |
-37.38 |
3 |
3 |
1 |
40 |
271.384 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
2.36 |
7.32 |
-101.08 |
4 |
3 |
2 |
41 |
272.392 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
2.36 |
7.05 |
-29.55 |
3 |
3 |
1 |
40 |
271.384 |
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)
|
2.73 |
6.96 |
-37.31 |
3 |
2 |
1 |
31 |
255.385 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
2.73 |
8.49 |
-114.35 |
4 |
2 |
2 |
32 |
256.393 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
2.73 |
8.12 |
-29.48 |
3 |
2 |
1 |
30 |
255.385 |
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)
|
2.73 |
6.55 |
-38.5 |
3 |
2 |
1 |
31 |
255.385 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
2.73 |
8.33 |
-108.62 |
4 |
2 |
2 |
32 |
256.393 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
2.73 |
8.1 |
-33.39 |
3 |
2 |
1 |
30 |
255.385 |
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)
|
2.73 |
7.64 |
-33.93 |
3 |
3 |
1 |
40 |
285.411 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.73 |
8.93 |
-101.44 |
4 |
3 |
2 |
41 |
286.419 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.73 |
8.56 |
-25.4 |
3 |
3 |
1 |
40 |
285.411 |
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)
|
2.73 |
6.36 |
-37.39 |
3 |
3 |
1 |
40 |
285.411 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.73 |
7.96 |
-100.69 |
4 |
3 |
2 |
41 |
286.419 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.73 |
7.68 |
-28.07 |
3 |
3 |
1 |
40 |
285.411 |
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)
|
3.23 |
7.7 |
-37.69 |
3 |
2 |
1 |
31 |
269.412 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
3.23 |
9.24 |
-116.2 |
4 |
2 |
2 |
32 |
270.42 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
3.23 |
8.86 |
-29.83 |
3 |
2 |
1 |
30 |
269.412 |
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)
|
3.23 |
7.3 |
-38.52 |
3 |
2 |
1 |
31 |
269.412 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
3.23 |
9.07 |
-110.18 |
4 |
2 |
2 |
32 |
270.42 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
3.23 |
8.83 |
-33.94 |
3 |
2 |
1 |
30 |
269.412 |
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)
|
3.02 |
7.34 |
-37.74 |
3 |
2 |
1 |
31 |
269.412 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
3.02 |
8.8 |
-113.48 |
4 |
2 |
2 |
32 |
270.42 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
3.02 |
8.45 |
-28.08 |
3 |
2 |
1 |
30 |
269.412 |
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)
|
3.02 |
6.85 |
-38.66 |
3 |
2 |
1 |
31 |
269.412 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
3.02 |
8.58 |
-107.69 |
4 |
2 |
2 |
32 |
270.42 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
3.02 |
8.32 |
-32.12 |
3 |
2 |
1 |
30 |
269.412 |
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)
|
3.54 |
8.36 |
-27.14 |
3 |
2 |
1 |
30 |
283.439 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
3.54 |
8.71 |
-113.5 |
4 |
2 |
2 |
32 |
284.447 |
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)
|
3.54 |
7.8 |
-30.96 |
3 |
2 |
1 |
30 |
283.439 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
3.54 |
8.1 |
-108.15 |
4 |
2 |
2 |
32 |
284.447 |
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)
|
3.47 |
8.56 |
-38.15 |
3 |
2 |
1 |
31 |
283.439 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
3.47 |
9.52 |
-29.14 |
3 |
2 |
1 |
30 |
283.439 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
3.47 |
9.89 |
-115.36 |
4 |
2 |
2 |
32 |
284.447 |
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)
|
3.47 |
8.16 |
-38.79 |
3 |
2 |
1 |
31 |
283.439 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
3.47 |
9.52 |
-33.05 |
3 |
2 |
1 |
30 |
283.439 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
3.47 |
9.73 |
-110.09 |
4 |
2 |
2 |
32 |
284.447 |
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)
|
2.33 |
6.09 |
-36.09 |
3 |
3 |
1 |
40 |
285.411 |
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)
|
2.33 |
5.68 |
-39.67 |
3 |
3 |
1 |
40 |
285.411 |
4 |
↓
|
|