|
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 |
3.35 |
-9.03 |
3 |
4 |
0 |
72 |
251.289 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.74 |
3.75 |
-33.06 |
4 |
4 |
1 |
73 |
252.297 |
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)
|
1.74 |
3.27 |
-8.94 |
3 |
4 |
0 |
72 |
251.289 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.74 |
3.75 |
-33.16 |
4 |
4 |
1 |
73 |
252.297 |
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)
|
1.38 |
2.82 |
-33.14 |
4 |
4 |
1 |
73 |
252.297 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.38 |
2.36 |
-9.45 |
3 |
4 |
0 |
72 |
251.289 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.38 |
3.6 |
-88.68 |
5 |
4 |
2 |
75 |
253.305 |
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)
|
1.38 |
2.83 |
-33.06 |
4 |
4 |
1 |
73 |
252.297 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.38 |
2.36 |
-9.44 |
3 |
4 |
0 |
72 |
251.289 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.38 |
3.52 |
-87.93 |
5 |
4 |
2 |
75 |
253.305 |
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)
|
1.79 |
3.75 |
-41.14 |
5 |
4 |
1 |
79 |
251.313 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.79 |
3.81 |
-30.49 |
5 |
4 |
1 |
79 |
251.313 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.79 |
3.41 |
-7.17 |
4 |
4 |
0 |
78 |
250.305 |
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)
|
1.79 |
3.76 |
-41.18 |
5 |
4 |
1 |
79 |
251.313 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.79 |
3.69 |
-32.37 |
5 |
4 |
1 |
79 |
251.313 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.79 |
3.3 |
-6.47 |
4 |
4 |
0 |
78 |
250.305 |
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)
|
1.43 |
2.8 |
-29 |
5 |
4 |
1 |
79 |
251.313 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.43 |
2.45 |
-9.2 |
4 |
4 |
0 |
78 |
250.305 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.43 |
3.29 |
-99.71 |
6 |
4 |
2 |
81 |
252.321 |
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)
|
1.43 |
2.95 |
-31.06 |
5 |
4 |
1 |
79 |
251.313 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.43 |
2.34 |
-8.05 |
4 |
4 |
0 |
78 |
250.305 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.43 |
3.3 |
-99.71 |
6 |
4 |
2 |
81 |
252.321 |
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)
|
2.16 |
5.3 |
-40.41 |
4 |
4 |
1 |
68 |
265.34 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.16 |
4.69 |
-30.13 |
4 |
4 |
1 |
65 |
265.34 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.16 |
4.09 |
-7.72 |
3 |
4 |
0 |
64 |
264.332 |
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)
|
2.16 |
5.51 |
-36.39 |
4 |
4 |
1 |
68 |
265.34 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.16 |
4.04 |
-26.04 |
4 |
4 |
1 |
65 |
265.34 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.16 |
4.14 |
-6.83 |
3 |
4 |
0 |
64 |
264.332 |
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 |
3.62 |
-31.54 |
4 |
4 |
1 |
65 |
265.34 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.80 |
3.14 |
-9.98 |
3 |
4 |
0 |
64 |
264.332 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.80 |
4.81 |
-98.89 |
5 |
4 |
2 |
70 |
266.348 |
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 |
3.69 |
-29.16 |
4 |
4 |
1 |
65 |
265.34 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.80 |
3.21 |
-8.56 |
3 |
4 |
0 |
64 |
264.332 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.80 |
5.06 |
-94.03 |
5 |
4 |
2 |
70 |
266.348 |
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)
|
2.54 |
6.15 |
-38.12 |
4 |
4 |
1 |
68 |
279.367 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.54 |
5.02 |
-7.47 |
3 |
4 |
0 |
64 |
278.359 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
2.54 |
6.63 |
-95.14 |
5 |
4 |
2 |
70 |
280.375 |
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)
|
2.54 |
6.35 |
-34.51 |
4 |
4 |
1 |
68 |
279.367 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.54 |
5.1 |
-6.61 |
3 |
4 |
0 |
64 |
278.359 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
2.54 |
6.83 |
-96.96 |
5 |
4 |
2 |
70 |
280.375 |
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 |
5.65 |
-97.31 |
5 |
4 |
2 |
70 |
280.375 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.18 |
4.06 |
-9.76 |
3 |
4 |
0 |
64 |
278.359 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.18 |
4.54 |
-31.61 |
4 |
4 |
1 |
65 |
279.367 |
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 |
5.91 |
-92.94 |
5 |
4 |
2 |
70 |
280.375 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.18 |
4.17 |
-8.34 |
3 |
4 |
0 |
64 |
278.359 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.18 |
4.64 |
-29.12 |
4 |
4 |
1 |
65 |
279.367 |
4 |
↓
|
|