|
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)
|
1.60 |
4.02 |
-12.69 |
0 |
5 |
0 |
40 |
321.343 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
1.60 |
6.35 |
-48.65 |
1 |
5 |
1 |
41 |
322.351 |
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)
|
1.60 |
4.03 |
-11.21 |
0 |
5 |
0 |
40 |
321.343 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
1.60 |
6.41 |
-46.44 |
1 |
5 |
1 |
41 |
322.351 |
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)
|
0.36 |
1.77 |
-20.62 |
0 |
6 |
0 |
64 |
315.439 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
0.36 |
4.04 |
-60.51 |
1 |
6 |
1 |
66 |
316.447 |
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)
|
0.36 |
1.84 |
-18.62 |
0 |
6 |
0 |
64 |
315.439 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
0.36 |
4.11 |
-56.9 |
1 |
6 |
1 |
66 |
316.447 |
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)
|
-0.08 |
0.92 |
-20.21 |
0 |
6 |
0 |
64 |
287.385 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.08 |
3.19 |
-58.38 |
1 |
6 |
1 |
66 |
288.393 |
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)
|
-0.08 |
0.73 |
-19.09 |
0 |
6 |
0 |
64 |
287.385 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.08 |
2.99 |
-56.41 |
1 |
6 |
1 |
66 |
288.393 |
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)
|
-0.35 |
0.13 |
-18.19 |
0 |
6 |
0 |
64 |
273.358 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.35 |
2.41 |
-57.09 |
1 |
6 |
1 |
66 |
274.366 |
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)
|
-0.35 |
-0.05 |
-17.06 |
0 |
6 |
0 |
64 |
273.358 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.35 |
2.24 |
-55.16 |
1 |
6 |
1 |
66 |
274.366 |
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)
|
3.20 |
0.72 |
-15.34 |
0 |
6 |
0 |
64 |
327.328 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
3.20 |
3 |
-62.04 |
1 |
6 |
1 |
66 |
328.336 |
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)
|
3.20 |
0.53 |
-14.13 |
0 |
6 |
0 |
64 |
327.328 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
3.20 |
2.81 |
-60.01 |
1 |
6 |
1 |
66 |
328.336 |
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)
|
0.58 |
5.8 |
-20.68 |
0 |
6 |
0 |
78 |
301.394 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
0.58 |
7.9 |
-67.46 |
1 |
6 |
1 |
79 |
302.402 |
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)
|
0.58 |
5.94 |
-20.34 |
0 |
6 |
0 |
78 |
301.394 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
0.58 |
7.97 |
-66.49 |
1 |
6 |
1 |
79 |
302.402 |
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)
|
3.58 |
1.39 |
-15.1 |
0 |
6 |
0 |
64 |
341.355 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
3.58 |
3.67 |
-61.79 |
1 |
6 |
1 |
66 |
342.363 |
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)
|
3.58 |
1.21 |
-13.99 |
0 |
6 |
0 |
64 |
341.355 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
3.58 |
3.49 |
-59.86 |
1 |
6 |
1 |
66 |
342.363 |
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)
|
0.30 |
2.09 |
-17.49 |
0 |
7 |
0 |
68 |
330.454 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
0.30 |
4.37 |
-57.22 |
1 |
7 |
1 |
69 |
331.462 |
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)
|
0.30 |
1.91 |
-16.39 |
0 |
7 |
0 |
68 |
330.454 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
0.30 |
4.19 |
-55.33 |
1 |
7 |
1 |
69 |
331.462 |
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)
|
0.30 |
1.59 |
-19.99 |
0 |
6 |
0 |
64 |
301.412 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
0.30 |
3.86 |
-58.15 |
1 |
6 |
1 |
66 |
302.42 |
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)
|
0.30 |
1.4 |
-18.91 |
0 |
6 |
0 |
64 |
301.412 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
0.30 |
3.67 |
-56.21 |
1 |
6 |
1 |
66 |
302.42 |
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)
|
-1.00 |
-0.42 |
-20.11 |
2 |
8 |
0 |
88 |
309.37 |
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)
|
-1.00 |
-0.61 |
-19.01 |
2 |
8 |
0 |
88 |
309.37 |
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)
|
-0.25 |
-0.79 |
-20.27 |
2 |
7 |
0 |
90 |
316.427 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.25 |
1.48 |
-62.49 |
3 |
7 |
1 |
92 |
317.435 |
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)
|
-0.25 |
-0.72 |
-18.2 |
2 |
7 |
0 |
90 |
316.427 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.25 |
1.54 |
-58.82 |
3 |
7 |
1 |
92 |
317.435 |
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)
|
0.51 |
5.62 |
-20.16 |
0 |
6 |
0 |
78 |
287.367 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
0.51 |
7.71 |
-65.54 |
1 |
6 |
1 |
79 |
288.375 |
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)
|
0.51 |
5.51 |
-20.68 |
0 |
6 |
0 |
78 |
287.367 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
0.51 |
7.53 |
-65.75 |
1 |
6 |
1 |
79 |
288.375 |
6 |
↓
|
|