|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PNPH-1-E |
Purine-nucleoside Phosphorylase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1 |
0.70 |
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)
|
-0.34 |
0.46 |
-43.97 |
6 |
6 |
1 |
105 |
264.334 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
-0.34 |
-0.42 |
-27.98 |
5 |
6 |
0 |
107 |
263.326 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
-0.34 |
0.5 |
-39.02 |
5 |
6 |
0 |
103 |
263.326 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PNPH-1-E |
Purine-nucleoside Phosphorylase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1 |
0.70 |
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)
|
-0.34 |
0.36 |
-42.85 |
6 |
6 |
1 |
105 |
264.334 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
-0.34 |
-0.34 |
-34.23 |
5 |
6 |
0 |
107 |
263.326 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
-0.34 |
0.39 |
-35.18 |
5 |
6 |
0 |
103 |
263.326 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PNPH-1-E |
Purine-nucleoside Phosphorylase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1 |
0.70 |
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)
|
-0.34 |
-0.62 |
-41.54 |
6 |
6 |
1 |
105 |
264.334 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
-0.34 |
0.51 |
-26.7 |
5 |
6 |
0 |
107 |
263.326 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
-0.34 |
-0.58 |
-32.67 |
5 |
6 |
0 |
103 |
263.326 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PNPH-1-E |
Purine-nucleoside Phosphorylase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1 |
0.70 |
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)
|
-0.34 |
0.17 |
-46.93 |
6 |
6 |
1 |
105 |
264.334 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
-0.34 |
0.21 |
-47.69 |
5 |
6 |
0 |
103 |
263.326 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
-0.34 |
-0.82 |
-34.81 |
5 |
6 |
0 |
107 |
263.326 |
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)
|
2.13 |
11.51 |
-55.06 |
1 |
8 |
-1 |
111 |
390.782 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.13 |
11.42 |
-114.54 |
0 |
8 |
-2 |
113 |
389.774 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.13 |
12.16 |
-31.02 |
2 |
8 |
0 |
112 |
391.79 |
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)
|
2.13 |
11.68 |
-54.34 |
1 |
8 |
-1 |
111 |
390.782 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.13 |
11.28 |
-117.06 |
0 |
8 |
-2 |
113 |
389.774 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.13 |
12.22 |
-30.13 |
2 |
8 |
0 |
112 |
391.79 |
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)
|
3.73 |
10.54 |
-17.42 |
1 |
8 |
0 |
83 |
470.957 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
3.73 |
9.74 |
-41.84 |
0 |
8 |
-1 |
86 |
469.949 |
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)
|
3.73 |
11.19 |
-19.86 |
1 |
8 |
0 |
83 |
470.957 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
3.73 |
11.12 |
-43.78 |
0 |
8 |
-1 |
86 |
469.949 |
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)
|
3.73 |
10.73 |
-19.95 |
1 |
8 |
0 |
83 |
470.957 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
3.73 |
11.09 |
-43.47 |
0 |
8 |
-1 |
86 |
469.949 |
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)
|
3.73 |
10.36 |
-17.62 |
1 |
8 |
0 |
83 |
470.957 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
3.73 |
9.59 |
-42.11 |
0 |
8 |
-1 |
86 |
469.949 |
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)
|
2.88 |
7.59 |
-22.56 |
2 |
9 |
0 |
104 |
484.528 |
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)
|
2.88 |
7.97 |
-25.9 |
2 |
9 |
0 |
104 |
484.528 |
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)
|
2.88 |
8.34 |
-27.19 |
2 |
9 |
0 |
104 |
484.528 |
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)
|
2.88 |
7.56 |
-22.62 |
2 |
9 |
0 |
104 |
484.528 |
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)
|
6.12 |
12.11 |
-28.47 |
1 |
7 |
0 |
68 |
485.991 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
6.12 |
14.35 |
-71.1 |
2 |
7 |
1 |
69 |
486.999 |
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)
|
6.12 |
12.42 |
-25.86 |
1 |
7 |
0 |
68 |
485.991 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
6.12 |
14.51 |
-70.58 |
2 |
7 |
1 |
69 |
486.999 |
6 |
↓
|
|
|
Analogs
-
19899529
-
-
19899531
-
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 |
7.02 |
-46.68 |
0 |
10 |
-1 |
104 |
493.54 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
2.65 |
7.83 |
-20.05 |
1 |
10 |
0 |
102 |
494.548 |
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)
|
2.65 |
8.35 |
-50.25 |
0 |
10 |
-1 |
104 |
493.54 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
2.65 |
8.45 |
-23.79 |
1 |
10 |
0 |
102 |
494.548 |
8 |
↓
|
Lo
Low (pH 4.5-6)
|
2.65 |
10.57 |
-62.47 |
1 |
10 |
0 |
105 |
494.548 |
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)
|
2.65 |
8.34 |
-48.63 |
0 |
10 |
-1 |
104 |
493.54 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
2.65 |
7.97 |
-22.68 |
1 |
10 |
0 |
102 |
494.548 |
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)
|
2.65 |
6.85 |
-48.12 |
0 |
10 |
-1 |
104 |
493.54 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
2.65 |
7.65 |
-21.16 |
1 |
10 |
0 |
102 |
494.548 |
8 |
↓
|
Lo
Low (pH 4.5-6)
|
2.65 |
9.05 |
-60.12 |
1 |
10 |
0 |
105 |
494.548 |
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)
|
1.84 |
7.18 |
-16.28 |
1 |
7 |
0 |
74 |
376.432 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.69 |
6.51 |
-60.56 |
1 |
7 |
-1 |
80 |
375.424 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.84 |
7.53 |
-42.11 |
0 |
7 |
-1 |
76 |
375.424 |
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)
|
1.84 |
6.8 |
-14.67 |
1 |
7 |
0 |
74 |
376.432 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.84 |
6 |
-39.72 |
0 |
7 |
-1 |
76 |
375.424 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
1.84 |
8.22 |
-48.82 |
1 |
7 |
0 |
78 |
376.432 |
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)
|
1.84 |
7.03 |
-14.64 |
1 |
7 |
0 |
74 |
376.432 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.69 |
6.55 |
-60.49 |
1 |
7 |
-1 |
80 |
375.424 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.84 |
6.23 |
-39.64 |
0 |
7 |
-1 |
76 |
375.424 |
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)
|
1.84 |
7.65 |
-16.84 |
1 |
7 |
0 |
74 |
376.432 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.84 |
7.53 |
-42.27 |
0 |
7 |
-1 |
76 |
375.424 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
1.84 |
10.29 |
-43.93 |
2 |
7 |
1 |
75 |
377.44 |
6 |
↓
|
|
|
Analogs
-
17044293
-
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)
|
2.98 |
8.85 |
-13.6 |
1 |
5 |
0 |
68 |
302.422 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
2.98 |
8.25 |
-37.1 |
0 |
5 |
-1 |
71 |
301.414 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
2.98 |
9.28 |
-33.22 |
2 |
5 |
1 |
70 |
303.43 |
1 |
↓
|
|
|
Analogs
-
17044293
-
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)
|
2.98 |
8.89 |
-13.98 |
1 |
5 |
0 |
68 |
302.422 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
2.98 |
9.46 |
-33.33 |
2 |
5 |
1 |
70 |
303.43 |
1 |
↓
|
|
|
Analogs
-
17044293
-
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)
|
2.98 |
9.03 |
-13.51 |
1 |
5 |
0 |
68 |
302.422 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
2.98 |
9.85 |
-31.97 |
2 |
5 |
1 |
70 |
303.43 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
2.98 |
9.47 |
-33.03 |
2 |
5 |
1 |
70 |
303.43 |
1 |
↓
|
|
|
Analogs
-
538611
-
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)
|
0.47 |
4.03 |
-26.97 |
2 |
8 |
0 |
98 |
287.279 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
0.65 |
4.71 |
-53.1 |
3 |
8 |
1 |
103 |
288.287 |
3 |
↓
|
|
|
Analogs
-
538609
-
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)
|
0.47 |
4.89 |
-16.36 |
2 |
8 |
0 |
98 |
287.279 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
0.65 |
4.36 |
-51.85 |
3 |
8 |
1 |
103 |
288.287 |
3 |
↓
|
|
|
Analogs
-
538727
-
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 |
6.76 |
-22.86 |
2 |
7 |
0 |
89 |
305.725 |
2 |
↓
|
|
|
Analogs
-
538726
-
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 |
7.62 |
-16.3 |
2 |
7 |
0 |
89 |
305.725 |
2 |
↓
|
|
|
Analogs
-
540901
-
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)
|
0.49 |
5.47 |
-29.51 |
2 |
10 |
0 |
135 |
320.24 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
0.67 |
6.15 |
-64.11 |
3 |
10 |
1 |
139 |
321.248 |
3 |
↓
|
|
|
Analogs
-
540900
-
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)
|
0.49 |
6.33 |
-27.24 |
2 |
10 |
0 |
135 |
320.24 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
0.67 |
5.8 |
-58.59 |
3 |
10 |
1 |
139 |
321.248 |
3 |
↓
|
|
|
Analogs
-
541670
-
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)
|
2.41 |
5.71 |
-24.47 |
2 |
6 |
0 |
74 |
300.362 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.41 |
6.23 |
-37.24 |
3 |
6 |
1 |
75 |
301.37 |
3 |
↓
|
|
|
Analogs
-
541669
-
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)
|
2.41 |
-3.8 |
-24.34 |
2 |
6 |
0 |
73 |
300.362 |
3 |
↓
|
|
|
|
|
Analogs
-
529346
-
-
529348
-
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)
|
1.72 |
6.74 |
-13.81 |
2 |
7 |
0 |
89 |
326.143 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.90 |
6.2 |
-49.85 |
3 |
7 |
1 |
93 |
327.151 |
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)
|
3.87 |
8.48 |
-27.3 |
2 |
6 |
0 |
74 |
368.824 |
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)
|
3.87 |
9.33 |
-18.1 |
2 |
6 |
0 |
74 |
368.824 |
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)
|
2.21 |
5.33 |
-22.24 |
3 |
7 |
0 |
113 |
310.313 |
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)
|
2.21 |
5.38 |
-21.9 |
3 |
7 |
0 |
113 |
310.313 |
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)
|
2.21 |
5.41 |
-21.86 |
3 |
7 |
0 |
113 |
310.313 |
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)
|
2.21 |
5.32 |
-22.28 |
3 |
7 |
0 |
113 |
310.313 |
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)
|
1.85 |
7.9 |
-13.79 |
1 |
6 |
0 |
71 |
295.383 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
4.02 |
11.7 |
-12.96 |
1 |
5 |
0 |
59 |
446.572 |
6 |
↓
|
|