|
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)
|
4.79 |
11.42 |
-8.77 |
1 |
3 |
0 |
19 |
367.562 |
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)
|
3.60 |
7.94 |
-9.21 |
1 |
5 |
0 |
45 |
353.466 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
3.60 |
9.54 |
-41.59 |
2 |
5 |
1 |
46 |
354.474 |
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)
|
4.01 |
12.08 |
-8.19 |
0 |
5 |
0 |
50 |
459.384 |
8 |
↓
|
Lo
Low (pH 4.5-6)
|
4.01 |
13.82 |
-47.85 |
1 |
5 |
1 |
51 |
460.392 |
8 |
↓
|
|
|
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)
|
4.01 |
12.29 |
-8.21 |
0 |
5 |
0 |
50 |
459.384 |
8 |
↓
|
Lo
Low (pH 4.5-6)
|
4.01 |
13.87 |
-48.02 |
1 |
5 |
1 |
51 |
460.392 |
8 |
↓
|
|
|
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)
|
4.65 |
12.72 |
-10.79 |
0 |
5 |
0 |
50 |
473.411 |
9 |
↓
|
Lo
Low (pH 4.5-6)
|
4.65 |
14.47 |
-50.3 |
1 |
5 |
1 |
51 |
474.419 |
9 |
↓
|
|
|
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)
|
4.65 |
12.93 |
-10.8 |
0 |
5 |
0 |
50 |
473.411 |
9 |
↓
|
Lo
Low (pH 4.5-6)
|
4.65 |
14.5 |
-50.47 |
1 |
5 |
1 |
51 |
474.419 |
9 |
↓
|
|
|
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)
|
5.19 |
13.34 |
-11.49 |
0 |
5 |
0 |
50 |
463.405 |
9 |
↓
|
Lo
Low (pH 4.5-6)
|
5.19 |
14.95 |
-55.13 |
1 |
5 |
1 |
51 |
464.413 |
9 |
↓
|
|
|
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)
|
4.97 |
12.5 |
-11.47 |
0 |
5 |
0 |
50 |
449.378 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
4.97 |
14.11 |
-58.06 |
1 |
5 |
1 |
51 |
450.386 |
6 |
↓
|
|
|
Analogs
-
34934891
-
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)
|
2.62 |
10.65 |
-9.5 |
0 |
6 |
0 |
59 |
410.514 |
10 |
↓
|
|
|
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)
|
2.65 |
8.59 |
-9.56 |
0 |
4 |
0 |
27 |
351.494 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.65 |
10.19 |
-37.17 |
1 |
4 |
1 |
28 |
352.502 |
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)
|
2.65 |
8.36 |
-9.03 |
0 |
4 |
0 |
27 |
351.494 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.65 |
9.97 |
-35.86 |
1 |
4 |
1 |
28 |
352.502 |
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)
|
3.25 |
8.46 |
-14.93 |
1 |
6 |
0 |
56 |
422.573 |
9 |
↓
|
Mid
Mid (pH 6-8)
|
3.25 |
10.31 |
-39.6 |
2 |
6 |
1 |
57 |
423.581 |
9 |
↓
|
|
|
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)
|
3.27 |
10.17 |
-14.83 |
1 |
7 |
0 |
71 |
488.028 |
13 |
↓
|
Mid
Mid (pH 6-8)
|
3.27 |
12.46 |
-46.73 |
2 |
7 |
1 |
72 |
489.036 |
13 |
↓
|
|
|
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)
|
3.27 |
10.13 |
-14.83 |
1 |
7 |
0 |
71 |
488.028 |
13 |
↓
|
Mid
Mid (pH 6-8)
|
3.27 |
12.44 |
-46.76 |
2 |
7 |
1 |
72 |
489.036 |
13 |
↓
|
|
|
Analogs
-
19850785
-
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)
|
4.10 |
8.89 |
-41.79 |
2 |
2 |
1 |
20 |
322.259 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
4.10 |
7.55 |
-1.99 |
1 |
2 |
0 |
15 |
321.251 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
OPRD-1-E |
Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
450 |
0.31 |
Binding ≤ 10μM
|
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)
|
4.66 |
11.78 |
-69.86 |
1 |
5 |
0 |
57 |
394.515 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
4.66 |
9.58 |
-49.14 |
0 |
5 |
-1 |
56 |
393.507 |
7 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
OPRD-1-E |
Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
240 |
0.31 |
Binding ≤ 10μM
|
OPRM-1-E |
Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
3600 |
0.25 |
Binding ≤ 10μM
|
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)
|
4.92 |
11.86 |
-40.52 |
1 |
5 |
1 |
43 |
409.55 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
4.92 |
9.66 |
-6.31 |
0 |
5 |
0 |
42 |
408.542 |
8 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CAC1G-1-E |
Voltage-gated T-type Calcium Channel Alpha-1G Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
360 |
0.30 |
Binding ≤ 10μM
|
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)
|
4.51 |
12.52 |
-45.12 |
2 |
4 |
1 |
40 |
429.028 |
9 |
↓
|
Lo
Low (pH 4.5-6)
|
4.51 |
14.31 |
-100.65 |
3 |
4 |
2 |
41 |
430.036 |
9 |
↓
|
|
|
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)
|
3.49 |
11.41 |
-8.01 |
0 |
5 |
0 |
50 |
378.472 |
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)
|
3.80 |
11.27 |
-22.62 |
1 |
4 |
0 |
36 |
367.518 |
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)
|
4.87 |
12.81 |
-22.41 |
1 |
4 |
0 |
36 |
395.572 |
8 |
↓
|
|
|
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)
|
3.02 |
12.05 |
-21.26 |
1 |
6 |
0 |
62 |
425.554 |
9 |
↓
|
|
|
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)
|
3.39 |
12.97 |
-21.07 |
1 |
6 |
0 |
62 |
439.581 |
10 |
↓
|
|
|
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)
|
3.68 |
12.79 |
-20.31 |
1 |
6 |
0 |
62 |
437.565 |
9 |
↓
|
|
|
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)
|
3.90 |
13.76 |
-20.84 |
1 |
6 |
0 |
62 |
453.608 |
11 |
↓
|
|
|
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 |
7.66 |
-15.31 |
1 |
6 |
0 |
62 |
395.503 |
9 |
↓
|
Mid
Mid (pH 6-8)
|
2.84 |
9.49 |
-42.64 |
2 |
6 |
1 |
63 |
396.511 |
9 |
↓
|
|
|
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 |
8.04 |
-43.97 |
2 |
3 |
1 |
28 |
347.429 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
3.38 |
5.78 |
-5.96 |
1 |
3 |
0 |
27 |
346.421 |
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)
|
3.47 |
9.64 |
-9.9 |
0 |
3 |
0 |
30 |
355.432 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
3.47 |
11.9 |
-56.16 |
1 |
3 |
1 |
31 |
356.44 |
6 |
↓
|
|
|
Analogs
-
41464535
-
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 |
7.74 |
-45.75 |
2 |
2 |
1 |
20 |
289.349 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
3.07 |
6.38 |
-3.82 |
1 |
2 |
0 |
15 |
288.341 |
3 |
↓
|
|
|
Analogs
-
41464534
-
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 |
7.7 |
-45.64 |
2 |
2 |
1 |
20 |
289.349 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
3.07 |
6.36 |
-4.04 |
1 |
2 |
0 |
15 |
288.341 |
3 |
↓
|
|
|
Analogs
-
41464538
-
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 |
8.01 |
-42.86 |
2 |
2 |
1 |
20 |
289.349 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
3.07 |
6.66 |
-2.55 |
1 |
2 |
0 |
15 |
288.341 |
3 |
↓
|
|
|
Analogs
-
41464537
-
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 |
7.72 |
-42.57 |
2 |
2 |
1 |
20 |
289.349 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
3.07 |
6.37 |
-2.61 |
1 |
2 |
0 |
15 |
288.341 |
3 |
↓
|
|
|
Analogs
-
34384363
-
-
34384364
-
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)
|
4.72 |
11.98 |
-32.62 |
1 |
2 |
1 |
8 |
321.488 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
4.72 |
9.79 |
-2.02 |
0 |
2 |
0 |
6 |
320.48 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
4.72 |
11.06 |
-28.93 |
1 |
2 |
1 |
8 |
321.488 |
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)
|
3.22 |
6.51 |
-8.51 |
3 |
6 |
0 |
79 |
394.519 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
3.22 |
9.59 |
-50.87 |
4 |
6 |
1 |
80 |
395.527 |
7 |
↓
|
|