|
Analogs
-
35497203
-
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)
|
3.30 |
8.84 |
-50.75 |
2 |
3 |
1 |
37 |
301.797 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
3.30 |
8 |
-7.17 |
1 |
3 |
0 |
32 |
300.789 |
3 |
↓
|
|
|
Analogs
-
35497201
-
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)
|
3.30 |
8.73 |
-50.25 |
2 |
3 |
1 |
37 |
301.797 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
3.30 |
7.87 |
-7.35 |
1 |
3 |
0 |
32 |
300.789 |
3 |
↓
|
|
|
|
|
|
|
Analogs
-
35497243
-
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)
|
3.73 |
9.54 |
-54.7 |
2 |
3 |
1 |
37 |
393.248 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
3.73 |
8.57 |
-7.23 |
1 |
3 |
0 |
32 |
392.24 |
3 |
↓
|
|
|
Analogs
-
35497241
-
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)
|
3.73 |
9.54 |
-54.81 |
2 |
3 |
1 |
37 |
393.248 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
3.73 |
8.53 |
-7.35 |
1 |
3 |
0 |
32 |
392.24 |
3 |
↓
|
|
|
Analogs
-
35497247
-
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)
|
3.75 |
9.55 |
-55.82 |
2 |
3 |
1 |
37 |
393.248 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
3.75 |
8.58 |
-7.45 |
1 |
3 |
0 |
32 |
392.24 |
3 |
↓
|
|
|
Analogs
-
35497245
-
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)
|
3.75 |
9.55 |
-55.82 |
2 |
3 |
1 |
37 |
393.248 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
3.75 |
8.54 |
-7.63 |
1 |
3 |
0 |
32 |
392.24 |
3 |
↓
|
|
|
Analogs
-
35497274
-
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)
|
3.45 |
9.06 |
-54.84 |
2 |
3 |
1 |
37 |
346.248 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
3.45 |
8.09 |
-7.46 |
1 |
3 |
0 |
32 |
345.24 |
3 |
↓
|
|
|
Analogs
-
35497272
-
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)
|
3.45 |
9.06 |
-54.9 |
2 |
3 |
1 |
37 |
346.248 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
3.45 |
8.05 |
-7.57 |
1 |
3 |
0 |
32 |
345.24 |
3 |
↓
|
|
|
Analogs
-
35497278
-
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)
|
3.70 |
9.25 |
-50.19 |
2 |
3 |
1 |
37 |
393.248 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
3.70 |
8.37 |
-6.91 |
1 |
3 |
0 |
32 |
392.24 |
3 |
↓
|
|
|
Analogs
-
35497276
-
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)
|
3.70 |
9.13 |
-49.76 |
2 |
3 |
1 |
37 |
393.248 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
3.70 |
8.26 |
-7.15 |
1 |
3 |
0 |
32 |
392.24 |
3 |
↓
|
|
|
Analogs
-
35497301
-
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)
|
2.78 |
8.64 |
-51.86 |
2 |
3 |
1 |
37 |
285.342 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.78 |
7.69 |
-7.79 |
1 |
3 |
0 |
32 |
284.334 |
3 |
↓
|
|
|
Analogs
-
35497299
-
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)
|
2.78 |
8.49 |
-51.38 |
2 |
3 |
1 |
37 |
285.342 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.78 |
7.64 |
-7.99 |
1 |
3 |
0 |
32 |
284.334 |
3 |
↓
|
|
|
Analogs
-
35497312
-
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)
|
2.81 |
8.51 |
-55.71 |
2 |
3 |
1 |
37 |
285.342 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.81 |
7.54 |
-8.18 |
1 |
3 |
0 |
32 |
284.334 |
3 |
↓
|
|
|
Analogs
-
35497310
-
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)
|
2.81 |
8.51 |
-55.87 |
2 |
3 |
1 |
37 |
285.342 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.81 |
7.5 |
-8.38 |
1 |
3 |
0 |
32 |
284.334 |
3 |
↓
|
|
|
|
|
|
|
Analogs
-
35497327
-
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)
|
3.32 |
8.95 |
-54.74 |
2 |
3 |
1 |
37 |
301.797 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
3.32 |
7.98 |
-7.52 |
1 |
3 |
0 |
32 |
300.789 |
3 |
↓
|
|
|
Analogs
-
35497325
-
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)
|
3.32 |
8.95 |
-54.75 |
2 |
3 |
1 |
37 |
301.797 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
3.32 |
7.94 |
-7.67 |
1 |
3 |
0 |
32 |
300.789 |
3 |
↓
|
|
|
Analogs
-
35497330
-
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)
|
2.83 |
8.51 |
-56.71 |
2 |
3 |
1 |
37 |
285.342 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.83 |
7.54 |
-8.36 |
1 |
3 |
0 |
32 |
284.334 |
3 |
↓
|
|
|
Analogs
-
35497328
-
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)
|
2.83 |
8.51 |
-56.82 |
2 |
3 |
1 |
37 |
285.342 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.83 |
7.51 |
-8.57 |
1 |
3 |
0 |
32 |
284.334 |
3 |
↓
|
|
|
Analogs
-
35497334
-
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)
|
3.48 |
9.07 |
-55.82 |
2 |
3 |
1 |
37 |
346.248 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
3.48 |
8.1 |
-7.65 |
1 |
3 |
0 |
32 |
345.24 |
3 |
↓
|
|
|
Analogs
-
35497332
-
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)
|
3.48 |
9.07 |
-55.84 |
2 |
3 |
1 |
37 |
346.248 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
3.48 |
8.06 |
-7.89 |
1 |
3 |
0 |
32 |
345.24 |
3 |
↓
|
|
|
Analogs
-
35497338
-
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)
|
3.34 |
8.96 |
-55.65 |
2 |
3 |
1 |
37 |
301.797 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
3.34 |
7.99 |
-7.67 |
1 |
3 |
0 |
32 |
300.789 |
3 |
↓
|
|
|
Analogs
-
35497336
-
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)
|
3.34 |
8.96 |
-55.69 |
2 |
3 |
1 |
37 |
301.797 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
3.34 |
7.95 |
-7.89 |
1 |
3 |
0 |
32 |
300.789 |
3 |
↓
|
|
|
Analogs
-
35497342
-
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)
|
3.43 |
8.89 |
-50.52 |
2 |
3 |
1 |
37 |
346.248 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
3.43 |
8 |
-7.13 |
1 |
3 |
0 |
32 |
345.24 |
3 |
↓
|
|
|
Analogs
-
35497340
-
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)
|
3.43 |
8.77 |
-50.01 |
2 |
3 |
1 |
37 |
346.248 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
3.43 |
7.9 |
-7.36 |
1 |
3 |
0 |
32 |
345.24 |
3 |
↓
|
|
|
Analogs
-
35497346
-
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)
|
3.07 |
8.75 |
-50.19 |
2 |
3 |
1 |
37 |
281.379 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
3.07 |
7.95 |
-7.33 |
1 |
3 |
0 |
32 |
280.371 |
3 |
↓
|
|
|
Analogs
-
35497344
-
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)
|
3.07 |
8.93 |
-51.16 |
2 |
3 |
1 |
37 |
281.379 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
3.07 |
8.01 |
-7.26 |
1 |
3 |
0 |
32 |
280.371 |
3 |
↓
|
|
|
Analogs
-
35497368
-
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)
|
3.12 |
9.13 |
-50.76 |
2 |
3 |
1 |
37 |
281.379 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
3.12 |
8.09 |
-7.36 |
1 |
3 |
0 |
32 |
280.371 |
3 |
↓
|
|
|
Analogs
-
35497366
-
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)
|
3.12 |
9.12 |
-50.76 |
2 |
3 |
1 |
37 |
281.379 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
3.12 |
8.16 |
-7.06 |
1 |
3 |
0 |
32 |
280.371 |
3 |
↓
|
|
|
Analogs
-
21304282
-
-
21304291
-
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 |
-54.54 |
4 |
4 |
1 |
66 |
283.351 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.48 |
4.48 |
-8.29 |
3 |
4 |
0 |
64 |
282.343 |
3 |
↓
|
|
|
Analogs
-
21304282
-
-
21304291
-
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 |
4.86 |
-54.77 |
4 |
4 |
1 |
66 |
283.351 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.48 |
4.54 |
-8.3 |
3 |
4 |
0 |
64 |
282.343 |
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)
|
2.44 |
4.49 |
-9.53 |
2 |
4 |
0 |
59 |
283.327 |
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)
|
2.44 |
4.45 |
-9.55 |
2 |
4 |
0 |
59 |
283.327 |
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)
|
3.67 |
8.09 |
-8.55 |
1 |
3 |
0 |
38 |
301.773 |
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)
|
3.67 |
7.74 |
-7.66 |
1 |
3 |
0 |
38 |
301.773 |
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)
|
3.81 |
8.22 |
-8.12 |
1 |
3 |
0 |
38 |
346.224 |
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)
|
3.81 |
7.82 |
-7.52 |
1 |
3 |
0 |
38 |
346.224 |
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 |
5.15 |
-58.27 |
4 |
3 |
1 |
57 |
271.315 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.59 |
4.81 |
-8.72 |
3 |
3 |
0 |
55 |
270.307 |
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)
|
2.59 |
5.19 |
-59.27 |
4 |
3 |
1 |
57 |
271.315 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.59 |
4.86 |
-9.15 |
3 |
3 |
0 |
55 |
270.307 |
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)
|
2.83 |
7.13 |
-59.1 |
3 |
3 |
1 |
48 |
285.342 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.83 |
6.79 |
-9.09 |
2 |
3 |
0 |
46 |
284.334 |
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)
|
2.83 |
7.15 |
-60.16 |
3 |
3 |
1 |
48 |
285.342 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.83 |
6.83 |
-9.47 |
2 |
3 |
0 |
46 |
284.334 |
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)
|
3.19 |
5.56 |
-58.05 |
4 |
3 |
1 |
57 |
305.76 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
3.19 |
5.24 |
-8.22 |
3 |
3 |
0 |
55 |
304.752 |
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)
|
3.19 |
5.6 |
-57.31 |
4 |
3 |
1 |
57 |
305.76 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
3.19 |
5.33 |
-8.14 |
3 |
3 |
0 |
55 |
304.752 |
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)
|
2.96 |
6.84 |
-51.61 |
3 |
3 |
1 |
46 |
285.342 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.96 |
6.04 |
-8.27 |
2 |
3 |
0 |
41 |
284.334 |
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)
|
2.96 |
7.03 |
-52.36 |
3 |
3 |
1 |
46 |
285.342 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.96 |
6.1 |
-8.02 |
2 |
3 |
0 |
41 |
284.334 |
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 |
4.8 |
-9.88 |
2 |
3 |
0 |
49 |
271.291 |
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)
|
2.54 |
4.9 |
-9.99 |
2 |
3 |
0 |
49 |
271.291 |
2 |
↓
|
|