|
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)
|
2.63 |
8.09 |
-5.29 |
3 |
4 |
0 |
52 |
247.342 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.63 |
7.07 |
-8.34 |
2 |
4 |
0 |
50 |
246.334 |
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)
|
3.13 |
8.8 |
-4.94 |
3 |
4 |
0 |
52 |
261.369 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.13 |
7.79 |
-7.78 |
2 |
4 |
0 |
50 |
260.361 |
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)
|
2.93 |
8.42 |
-5.03 |
3 |
4 |
0 |
52 |
261.369 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.93 |
7.4 |
-7.84 |
2 |
4 |
0 |
50 |
260.361 |
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)
|
3.69 |
9.59 |
-4.87 |
3 |
4 |
0 |
52 |
275.396 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
3.69 |
8.57 |
-7.77 |
2 |
4 |
0 |
50 |
274.388 |
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)
|
3.38 |
9.19 |
-4.65 |
3 |
4 |
0 |
52 |
275.396 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.38 |
8.18 |
-7.76 |
2 |
4 |
0 |
50 |
274.388 |
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 |
8.57 |
-5.01 |
3 |
4 |
0 |
52 |
275.396 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.58 |
7.6 |
-8.4 |
2 |
4 |
0 |
50 |
274.388 |
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)
|
3.88 |
8.72 |
-5.33 |
3 |
4 |
0 |
52 |
289.423 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.88 |
7.74 |
-8.47 |
2 |
4 |
0 |
50 |
288.415 |
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)
|
3.82 |
8.93 |
-4.54 |
3 |
4 |
0 |
52 |
289.423 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.82 |
7.73 |
-8.19 |
2 |
4 |
0 |
50 |
288.415 |
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)
|
4.14 |
9.35 |
-4.94 |
3 |
4 |
0 |
52 |
289.423 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
4.14 |
8.38 |
-8.4 |
2 |
4 |
0 |
50 |
288.415 |
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)
|
2.90 |
8.63 |
-5.18 |
3 |
4 |
0 |
52 |
259.353 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.90 |
7.62 |
-8.19 |
2 |
4 |
0 |
50 |
258.345 |
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 |
7.59 |
-5.27 |
3 |
4 |
0 |
52 |
261.369 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.20 |
7.02 |
-8.71 |
2 |
4 |
0 |
50 |
260.361 |
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)
|
4.08 |
9.15 |
-4.64 |
3 |
4 |
0 |
52 |
289.423 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
4.08 |
8.66 |
-7.95 |
2 |
4 |
0 |
50 |
288.415 |
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)
|
3.76 |
8.29 |
-5.04 |
3 |
4 |
0 |
52 |
275.396 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.76 |
7.76 |
-8.45 |
2 |
4 |
0 |
50 |
274.388 |
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)
|
3.45 |
8.27 |
-5.01 |
3 |
4 |
0 |
52 |
275.396 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.45 |
7.39 |
-8.51 |
2 |
4 |
0 |
50 |
274.388 |
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)
|
4.03 |
8.36 |
-4.87 |
3 |
4 |
0 |
52 |
289.423 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
4.03 |
7.51 |
-8.71 |
2 |
4 |
0 |
50 |
288.415 |
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)
|
2.23 |
7.18 |
-5.62 |
3 |
4 |
0 |
52 |
233.315 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.23 |
6.17 |
-8.42 |
2 |
4 |
0 |
50 |
232.307 |
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)
|
2.60 |
8.09 |
-5.2 |
3 |
4 |
0 |
52 |
247.342 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.60 |
7.07 |
-8.04 |
2 |
4 |
0 |
50 |
246.334 |
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)
|
3.11 |
8.8 |
-4.88 |
3 |
4 |
0 |
52 |
261.369 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.11 |
7.78 |
-7.63 |
2 |
4 |
0 |
50 |
260.361 |
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)
|
2.90 |
8.42 |
-4.99 |
3 |
4 |
0 |
52 |
261.369 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.90 |
7.4 |
-7.49 |
2 |
4 |
0 |
50 |
260.361 |
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)
|
3.41 |
8.86 |
-4.92 |
3 |
4 |
0 |
52 |
275.396 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.41 |
7.84 |
-7.33 |
2 |
4 |
0 |
50 |
274.388 |
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)
|
3.67 |
9.59 |
-4.87 |
3 |
4 |
0 |
52 |
275.396 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
3.67 |
8.56 |
-7.62 |
2 |
4 |
0 |
50 |
274.388 |
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)
|
3.35 |
9.19 |
-4.45 |
3 |
4 |
0 |
52 |
275.396 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.35 |
8.18 |
-7.37 |
2 |
4 |
0 |
50 |
274.388 |
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)
|
2.67 |
6.92 |
-5.52 |
3 |
4 |
0 |
52 |
247.342 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.67 |
5.94 |
-8.86 |
2 |
4 |
0 |
50 |
246.334 |
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)
|
3.55 |
8.57 |
-4.82 |
3 |
4 |
0 |
52 |
275.396 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.55 |
7.6 |
-8.05 |
2 |
4 |
0 |
50 |
274.388 |
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)
|
3.86 |
8.72 |
-5.32 |
3 |
4 |
0 |
52 |
289.423 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.86 |
7.74 |
-8.3 |
2 |
4 |
0 |
50 |
288.415 |
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)
|
3.80 |
8.92 |
-4.42 |
3 |
4 |
0 |
52 |
289.423 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.80 |
7.94 |
-7.9 |
2 |
4 |
0 |
50 |
288.415 |
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)
|
4.11 |
9.35 |
-4.76 |
3 |
4 |
0 |
52 |
289.423 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
4.11 |
8.38 |
-8.05 |
2 |
4 |
0 |
50 |
288.415 |
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)
|
2.87 |
8.63 |
-5.11 |
3 |
4 |
0 |
52 |
259.353 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.87 |
7.61 |
-7.8 |
2 |
4 |
0 |
50 |
258.345 |
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)
|
2.39 |
8.59 |
-6.28 |
3 |
4 |
0 |
52 |
257.337 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.39 |
7.58 |
-8.92 |
2 |
4 |
0 |
50 |
256.329 |
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)
|
3.18 |
7.59 |
-5.14 |
3 |
4 |
0 |
52 |
261.369 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.18 |
7.03 |
-8.46 |
2 |
4 |
0 |
50 |
260.361 |
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)
|
3.55 |
8.25 |
-4.85 |
3 |
4 |
0 |
52 |
275.396 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.55 |
7.92 |
-8 |
2 |
4 |
0 |
50 |
274.388 |
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)
|
4.06 |
9.15 |
-4.54 |
3 |
4 |
0 |
52 |
289.423 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
4.06 |
8.67 |
-7.71 |
2 |
4 |
0 |
50 |
288.415 |
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)
|
3.85 |
9.02 |
-4.53 |
3 |
4 |
0 |
52 |
289.423 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.85 |
8.51 |
-7.7 |
2 |
4 |
0 |
50 |
288.415 |
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)
|
3.82 |
8.85 |
-4.72 |
3 |
4 |
0 |
52 |
287.407 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
3.82 |
8.47 |
-7.83 |
2 |
4 |
0 |
50 |
286.399 |
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)
|
3.34 |
8.86 |
-5.77 |
3 |
4 |
0 |
52 |
285.391 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.34 |
8.44 |
-8.7 |
2 |
4 |
0 |
50 |
284.383 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.34 |
8.91 |
-7.73 |
2 |
4 |
0 |
50 |
284.383 |
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)
|
3.74 |
8.29 |
-4.97 |
3 |
4 |
0 |
52 |
275.396 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.74 |
7.77 |
-8.23 |
2 |
4 |
0 |
50 |
274.388 |
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)
|
4.11 |
9.17 |
-4.64 |
3 |
4 |
0 |
52 |
289.423 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
4.11 |
8.66 |
-7.8 |
2 |
4 |
0 |
50 |
288.415 |
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)
|
3.42 |
8.27 |
-4.9 |
3 |
4 |
0 |
52 |
275.396 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.42 |
7.39 |
-8.23 |
2 |
4 |
0 |
50 |
274.388 |
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)
|
3.80 |
9.07 |
-4.53 |
3 |
4 |
0 |
52 |
289.423 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.80 |
8.19 |
-7.81 |
2 |
4 |
0 |
50 |
288.415 |
6 |
↓
|
|