|
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)
|
2.59 |
7.45 |
-7.53 |
0 |
2 |
0 |
20 |
257.786 |
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)
|
2.59 |
7.65 |
-7.38 |
0 |
2 |
0 |
20 |
257.786 |
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)
|
2.59 |
7.61 |
-7.38 |
0 |
2 |
0 |
20 |
257.786 |
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)
|
2.59 |
7.48 |
-7.55 |
0 |
2 |
0 |
20 |
257.786 |
3 |
↓
|
|
|
|
|
Analogs
-
43605152
-
-
43605153
-
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)
|
1.32 |
6.64 |
-44.25 |
2 |
3 |
1 |
37 |
253.391 |
5 |
↓
|
|
|
Analogs
-
43605152
-
-
43605153
-
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)
|
1.32 |
6.65 |
-44.31 |
2 |
3 |
1 |
37 |
253.391 |
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)
|
2.21 |
6.86 |
-43.92 |
2 |
3 |
1 |
37 |
267.418 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.21 |
6.38 |
-6.96 |
1 |
3 |
0 |
32 |
266.41 |
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)
|
2.21 |
6.84 |
-43.43 |
2 |
3 |
1 |
37 |
267.418 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.21 |
6.63 |
-6.88 |
1 |
3 |
0 |
32 |
266.41 |
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)
|
1.83 |
6.04 |
-46.34 |
2 |
3 |
1 |
37 |
253.391 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.83 |
5.88 |
-7.28 |
1 |
3 |
0 |
32 |
252.383 |
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)
|
1.83 |
6.03 |
-45.85 |
2 |
3 |
1 |
37 |
253.391 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.83 |
5.74 |
-7.31 |
1 |
3 |
0 |
32 |
252.383 |
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)
|
2.84 |
7.8 |
-8.18 |
0 |
2 |
0 |
20 |
302.237 |
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)
|
2.84 |
7.79 |
-8.12 |
0 |
2 |
0 |
20 |
302.237 |
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)
|
2.84 |
7.79 |
-8.15 |
0 |
2 |
0 |
20 |
302.237 |
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)
|
2.84 |
7.81 |
-8.17 |
0 |
2 |
0 |
20 |
302.237 |
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)
|
0.77 |
5.28 |
-20.73 |
0 |
6 |
0 |
81 |
345.442 |
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)
|
0.77 |
5.29 |
-20.7 |
0 |
6 |
0 |
81 |
345.442 |
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)
|
1.26 |
4.03 |
-43.22 |
3 |
2 |
1 |
31 |
225.381 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.26 |
5.73 |
-101.55 |
4 |
2 |
2 |
32 |
226.389 |
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)
|
1.26 |
4.19 |
-49.03 |
3 |
2 |
1 |
31 |
225.381 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.26 |
5.96 |
-108.07 |
4 |
2 |
2 |
32 |
226.389 |
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)
|
1.26 |
2.82 |
-46.35 |
3 |
2 |
1 |
31 |
225.381 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.26 |
5.32 |
-106.18 |
4 |
2 |
2 |
32 |
226.389 |
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)
|
1.26 |
4.03 |
-44.38 |
3 |
2 |
1 |
31 |
225.381 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.26 |
5.67 |
-101.85 |
4 |
2 |
2 |
32 |
226.389 |
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)
|
0.82 |
2.07 |
-41.85 |
3 |
2 |
1 |
31 |
197.327 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
0.82 |
4.21 |
-101.6 |
4 |
2 |
2 |
32 |
198.335 |
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)
|
0.82 |
1.44 |
-45.05 |
3 |
2 |
1 |
31 |
197.327 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
0.82 |
3.89 |
-104.75 |
4 |
2 |
2 |
32 |
198.335 |
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)
|
2.24 |
5.91 |
-38.39 |
2 |
2 |
1 |
20 |
239.408 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.24 |
7.61 |
-97.29 |
3 |
2 |
2 |
21 |
240.416 |
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)
|
2.24 |
6.07 |
-43.44 |
2 |
2 |
1 |
20 |
239.408 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.24 |
7.84 |
-103.01 |
3 |
2 |
2 |
21 |
240.416 |
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)
|
2.24 |
6.12 |
-42.95 |
2 |
2 |
1 |
20 |
239.408 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.24 |
7.77 |
-100.98 |
3 |
2 |
2 |
21 |
240.416 |
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)
|
2.24 |
5.91 |
-39.42 |
2 |
2 |
1 |
20 |
239.408 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.24 |
7.54 |
-97.47 |
3 |
2 |
2 |
21 |
240.416 |
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)
|
1.80 |
3.94 |
-37.02 |
2 |
2 |
1 |
20 |
211.354 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.80 |
6.09 |
-97.18 |
3 |
2 |
2 |
21 |
212.362 |
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)
|
1.80 |
4.25 |
-40.75 |
2 |
2 |
1 |
20 |
211.354 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.80 |
6.41 |
-101.41 |
3 |
2 |
2 |
21 |
212.362 |
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)
|
1.82 |
4.8 |
-35.69 |
2 |
2 |
1 |
20 |
225.381 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.82 |
6.95 |
-97.15 |
3 |
2 |
2 |
21 |
226.389 |
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)
|
1.82 |
5.11 |
-39.83 |
2 |
2 |
1 |
20 |
225.381 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.82 |
7.27 |
-101.98 |
3 |
2 |
2 |
21 |
226.389 |
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 |
5.55 |
-36.66 |
2 |
2 |
1 |
20 |
239.408 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.33 |
7.71 |
-99.01 |
3 |
2 |
2 |
21 |
240.416 |
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)
|
2.33 |
5.86 |
-40.81 |
2 |
2 |
1 |
20 |
239.408 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.33 |
8.02 |
-103.88 |
3 |
2 |
2 |
21 |
240.416 |
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)
|
2.47 |
5.32 |
-34.65 |
2 |
2 |
1 |
20 |
239.408 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.47 |
7.48 |
-96.49 |
3 |
2 |
2 |
21 |
240.416 |
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)
|
2.47 |
5.63 |
-38.41 |
2 |
2 |
1 |
20 |
239.408 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.47 |
7.78 |
-101.61 |
3 |
2 |
2 |
21 |
240.416 |
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)
|
1.64 |
4.85 |
-42.76 |
3 |
2 |
1 |
31 |
239.408 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.64 |
6.46 |
-101.68 |
4 |
2 |
2 |
32 |
240.416 |
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)
|
1.64 |
3.77 |
-45.93 |
3 |
2 |
1 |
31 |
239.408 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.64 |
5.97 |
-106.43 |
4 |
2 |
2 |
32 |
240.416 |
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)
|
1.20 |
2.92 |
-41.8 |
3 |
2 |
1 |
31 |
211.354 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.20 |
4.93 |
-101.53 |
4 |
2 |
2 |
32 |
212.362 |
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)
|
1.20 |
3.23 |
-45.48 |
3 |
2 |
1 |
31 |
211.354 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.20 |
5.11 |
-104.53 |
4 |
2 |
2 |
32 |
212.362 |
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)
|
2.18 |
4.8 |
-37.04 |
2 |
2 |
1 |
20 |
225.381 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.18 |
6.8 |
-97.08 |
3 |
2 |
2 |
21 |
226.389 |
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)
|
2.18 |
5.1 |
-40.32 |
2 |
2 |
1 |
20 |
225.381 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.18 |
7 |
-99.9 |
3 |
2 |
2 |
21 |
226.389 |
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)
|
1.70 |
3.67 |
-41.91 |
3 |
2 |
1 |
31 |
225.381 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.70 |
5.67 |
-102.93 |
4 |
2 |
2 |
32 |
226.389 |
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)
|
1.70 |
2.97 |
-44.98 |
3 |
2 |
1 |
31 |
225.381 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.70 |
5.32 |
-105.93 |
4 |
2 |
2 |
32 |
226.389 |
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)
|
2.68 |
5.55 |
-37 |
2 |
2 |
1 |
20 |
239.408 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.68 |
7.55 |
-98.54 |
3 |
2 |
2 |
21 |
240.416 |
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)
|
2.68 |
5.84 |
-40.33 |
2 |
2 |
1 |
20 |
239.408 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.68 |
7.75 |
-101.26 |
3 |
2 |
2 |
21 |
240.416 |
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)
|
1.49 |
3.26 |
-41.76 |
3 |
2 |
1 |
31 |
225.381 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.49 |
5.23 |
-101.19 |
4 |
2 |
2 |
32 |
226.389 |
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)
|
1.49 |
3.75 |
-45.52 |
3 |
2 |
1 |
31 |
225.381 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.49 |
5.62 |
-103.89 |
4 |
2 |
2 |
32 |
226.389 |
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)
|
2.47 |
5.14 |
-36.9 |
2 |
2 |
1 |
20 |
239.408 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.47 |
7.1 |
-96.75 |
3 |
2 |
2 |
21 |
240.416 |
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)
|
2.47 |
5.62 |
-40.34 |
2 |
2 |
1 |
20 |
239.408 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.47 |
7.5 |
-99.18 |
3 |
2 |
2 |
21 |
240.416 |
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)
|
0.95 |
3.96 |
-37.16 |
3 |
2 |
1 |
31 |
211.354 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
0.95 |
3.71 |
-2.66 |
2 |
2 |
0 |
29 |
210.346 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
0.95 |
5.55 |
-104.68 |
4 |
2 |
2 |
32 |
212.362 |
1 |
↓
|
|