|
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)
|
1.85 |
4.33 |
-53.61 |
2 |
3 |
1 |
51 |
254.375 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.85 |
3.25 |
-11.45 |
1 |
3 |
0 |
46 |
253.367 |
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)
|
1.85 |
4.28 |
-53.58 |
2 |
3 |
1 |
51 |
254.375 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.85 |
3.36 |
-10.81 |
1 |
3 |
0 |
46 |
253.367 |
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)
|
1.85 |
4.29 |
-53.55 |
2 |
3 |
1 |
51 |
254.375 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.85 |
3.36 |
-11.02 |
1 |
3 |
0 |
46 |
253.367 |
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)
|
1.85 |
4.32 |
-53.51 |
2 |
3 |
1 |
51 |
254.375 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.85 |
3.42 |
-12.86 |
1 |
3 |
0 |
46 |
253.367 |
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)
|
1.29 |
3.03 |
-52.15 |
2 |
4 |
1 |
60 |
270.374 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.29 |
1.82 |
-12.14 |
1 |
4 |
0 |
55 |
269.366 |
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)
|
1.29 |
3.03 |
-50.95 |
2 |
4 |
1 |
60 |
270.374 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.29 |
1.82 |
-11.99 |
1 |
4 |
0 |
55 |
269.366 |
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)
|
2.16 |
4.67 |
-62.23 |
2 |
3 |
1 |
51 |
308.345 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.16 |
3.48 |
-12.12 |
1 |
3 |
0 |
46 |
307.337 |
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)
|
2.16 |
4.67 |
-63.25 |
2 |
3 |
1 |
51 |
308.345 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.16 |
3.48 |
-14.13 |
1 |
3 |
0 |
46 |
307.337 |
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)
|
1.92 |
4.12 |
-52.96 |
2 |
3 |
1 |
51 |
274.793 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.92 |
2.92 |
-11.64 |
1 |
3 |
0 |
46 |
273.785 |
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)
|
1.92 |
4.14 |
-50.95 |
2 |
3 |
1 |
51 |
274.793 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.92 |
2.92 |
-10.94 |
1 |
3 |
0 |
46 |
273.785 |
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)
|
1.34 |
2.99 |
-59.67 |
2 |
4 |
1 |
60 |
270.374 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.34 |
1.78 |
-12.51 |
1 |
4 |
0 |
55 |
269.366 |
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)
|
1.34 |
2.98 |
-59.87 |
2 |
4 |
1 |
60 |
270.374 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.34 |
1.78 |
-13.63 |
1 |
4 |
0 |
55 |
269.366 |
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)
|
-0.02 |
-1.35 |
-71.24 |
4 |
6 |
1 |
111 |
319.428 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
-0.02 |
-2.56 |
-19.06 |
3 |
6 |
0 |
106 |
318.42 |
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)
|
-0.02 |
-1.36 |
-71.3 |
4 |
6 |
1 |
111 |
319.428 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
-0.02 |
-2.56 |
-20.1 |
3 |
6 |
0 |
106 |
318.42 |
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 |
5.32 |
-59.34 |
2 |
3 |
1 |
51 |
323.265 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.13 |
4.19 |
-11.68 |
1 |
3 |
0 |
46 |
322.257 |
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)
|
3.13 |
5.28 |
-57.61 |
2 |
3 |
1 |
51 |
323.265 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.13 |
4.43 |
-11.14 |
1 |
3 |
0 |
46 |
322.257 |
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)
|
3.13 |
5.25 |
-58 |
2 |
3 |
1 |
51 |
323.265 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.13 |
4.28 |
-11.64 |
1 |
3 |
0 |
46 |
322.257 |
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)
|
3.13 |
5.29 |
-58.89 |
2 |
3 |
1 |
51 |
323.265 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.13 |
4.53 |
-12.59 |
1 |
3 |
0 |
46 |
322.257 |
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)
|
1.45 |
3.75 |
-62.78 |
2 |
3 |
1 |
51 |
258.338 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.45 |
2.55 |
-12.08 |
1 |
3 |
0 |
46 |
257.33 |
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)
|
1.45 |
3.75 |
-62.77 |
2 |
3 |
1 |
51 |
258.338 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.45 |
2.55 |
-13.15 |
1 |
3 |
0 |
46 |
257.33 |
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)
|
1.40 |
3.7 |
-54.47 |
2 |
3 |
1 |
51 |
258.338 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.40 |
2.51 |
-12.35 |
1 |
3 |
0 |
46 |
257.33 |
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)
|
1.40 |
3.7 |
-52.62 |
2 |
3 |
1 |
51 |
258.338 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.40 |
2.52 |
-11.38 |
1 |
3 |
0 |
46 |
257.33 |
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)
|
1.74 |
4.37 |
-56.3 |
2 |
3 |
1 |
51 |
254.375 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.74 |
3.16 |
-11.02 |
1 |
3 |
0 |
46 |
253.367 |
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)
|
1.74 |
4.35 |
-56.32 |
2 |
3 |
1 |
51 |
254.375 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.74 |
3.16 |
-11.86 |
1 |
3 |
0 |
46 |
253.367 |
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)
|
0.48 |
1.96 |
-69.27 |
3 |
5 |
1 |
80 |
297.4 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
0.48 |
0.77 |
-17.97 |
2 |
5 |
0 |
75 |
296.392 |
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)
|
0.48 |
1.96 |
-70.26 |
3 |
5 |
1 |
80 |
297.4 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
0.48 |
0.77 |
-20.04 |
2 |
5 |
0 |
75 |
296.392 |
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)
|
2.01 |
4.4 |
-59.33 |
2 |
3 |
1 |
51 |
272.365 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.01 |
3.32 |
-12.85 |
1 |
3 |
0 |
46 |
271.357 |
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 |
4.35 |
-59.48 |
2 |
3 |
1 |
51 |
272.365 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.01 |
3.43 |
-12.06 |
1 |
3 |
0 |
46 |
271.357 |
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 |
4.35 |
-59.55 |
2 |
3 |
1 |
51 |
272.365 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.01 |
3.43 |
-12.14 |
1 |
3 |
0 |
46 |
271.357 |
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 |
4.39 |
-59.17 |
2 |
3 |
1 |
51 |
272.365 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.01 |
3.5 |
-14.18 |
1 |
3 |
0 |
46 |
271.357 |
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)
|
-1.38 |
4.7 |
-32.33 |
2 |
5 |
0 |
91 |
283.349 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
-1.38 |
4.1 |
-49.02 |
1 |
5 |
-1 |
86 |
282.341 |
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)
|
-1.38 |
4.7 |
-32.78 |
2 |
5 |
0 |
91 |
283.349 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
-1.38 |
4.2 |
-48.08 |
1 |
5 |
-1 |
86 |
282.341 |
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)
|
1.85 |
3.8 |
-53.45 |
2 |
4 |
1 |
60 |
284.401 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.85 |
2.61 |
-12.49 |
1 |
4 |
0 |
55 |
283.393 |
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)
|
1.85 |
3.73 |
-52.11 |
2 |
4 |
1 |
60 |
284.401 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.85 |
2.88 |
-11.94 |
1 |
4 |
0 |
55 |
283.393 |
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)
|
1.85 |
3.75 |
-52.32 |
2 |
4 |
1 |
60 |
284.401 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.85 |
2.78 |
-12.48 |
1 |
4 |
0 |
55 |
283.393 |
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)
|
1.85 |
3.75 |
-53.09 |
2 |
4 |
1 |
60 |
284.401 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.85 |
2.97 |
-13.53 |
1 |
4 |
0 |
55 |
283.393 |
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)
|
2.52 |
4.86 |
-58.24 |
2 |
3 |
1 |
51 |
288.82 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.52 |
3.77 |
-12.02 |
1 |
3 |
0 |
46 |
287.812 |
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)
|
2.52 |
4.8 |
-58.44 |
2 |
3 |
1 |
51 |
288.82 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.52 |
3.88 |
-11.36 |
1 |
3 |
0 |
46 |
287.812 |
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)
|
2.52 |
4.81 |
-58.47 |
2 |
3 |
1 |
51 |
288.82 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.52 |
3.88 |
-11.59 |
1 |
3 |
0 |
46 |
287.812 |
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)
|
2.52 |
4.84 |
-58.1 |
2 |
3 |
1 |
51 |
288.82 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.52 |
3.95 |
-13.36 |
1 |
3 |
0 |
46 |
287.812 |
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)
|
0.93 |
2.89 |
-64.04 |
2 |
5 |
1 |
69 |
300.4 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
0.93 |
1.68 |
-15.18 |
1 |
5 |
0 |
65 |
299.392 |
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)
|
0.93 |
2.87 |
-64.19 |
2 |
5 |
1 |
69 |
300.4 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
0.93 |
1.68 |
-16.39 |
1 |
5 |
0 |
65 |
299.392 |
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)
|
2.48 |
4.81 |
-55.29 |
2 |
3 |
1 |
51 |
288.82 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.48 |
3.68 |
-11.5 |
1 |
3 |
0 |
46 |
287.812 |
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)
|
2.48 |
4.76 |
-53.38 |
2 |
3 |
1 |
51 |
288.82 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.48 |
3.93 |
-11.14 |
1 |
3 |
0 |
46 |
287.812 |
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)
|
2.48 |
4.74 |
-53.72 |
2 |
3 |
1 |
51 |
288.82 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.48 |
3.77 |
-11.75 |
1 |
3 |
0 |
46 |
287.812 |
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)
|
2.48 |
4.79 |
-54.86 |
2 |
3 |
1 |
51 |
288.82 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.48 |
4.01 |
-12.5 |
1 |
3 |
0 |
46 |
287.812 |
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)
|
2.50 |
4.84 |
-57.89 |
2 |
3 |
1 |
51 |
288.82 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.50 |
3.76 |
-11.96 |
1 |
3 |
0 |
46 |
287.812 |
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)
|
2.50 |
4.79 |
-57.46 |
2 |
3 |
1 |
51 |
288.82 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.50 |
3.87 |
-11.27 |
1 |
3 |
0 |
46 |
287.812 |
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)
|
2.50 |
4.8 |
-57.45 |
2 |
3 |
1 |
51 |
288.82 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.50 |
3.87 |
-11.37 |
1 |
3 |
0 |
46 |
287.812 |
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)
|
2.50 |
4.83 |
-57.8 |
2 |
3 |
1 |
51 |
288.82 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.50 |
3.94 |
-13.15 |
1 |
3 |
0 |
46 |
287.812 |
3 |
↓
|
|