|
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)
|
3.10 |
9.8 |
-21.8 |
1 |
4 |
0 |
65 |
337.382 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
3.10 |
10.72 |
-42.98 |
2 |
4 |
1 |
67 |
338.39 |
3 |
↓
|
|
|
Analogs
-
24718220
-
-
24718223
-
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)
|
4.27 |
10.42 |
-15.27 |
1 |
3 |
0 |
41 |
380.369 |
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)
|
3.41 |
8.59 |
-16.98 |
1 |
5 |
0 |
60 |
372.424 |
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)
|
3.81 |
9.12 |
-13.95 |
1 |
3 |
0 |
41 |
384.332 |
3 |
↓
|
|
|
Analogs
-
24718220
-
-
24718223
-
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)
|
2.53 |
7.45 |
-57.62 |
4 |
4 |
1 |
69 |
342.422 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.53 |
6.76 |
-68.85 |
3 |
4 |
0 |
71 |
341.414 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
2.53 |
8.38 |
-101.73 |
5 |
4 |
2 |
71 |
343.43 |
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)
|
2.17 |
6.2 |
-27.69 |
3 |
5 |
0 |
85 |
355.397 |
4 |
↓
|
|
|
Analogs
-
24718220
-
-
24718223
-
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)
|
3.15 |
11.31 |
-48.9 |
2 |
4 |
1 |
46 |
370.476 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.15 |
9.21 |
-8.22 |
1 |
4 |
0 |
45 |
369.468 |
5 |
↓
|
|
|
Analogs
-
24718220
-
-
24718223
-
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)
|
3.31 |
10.13 |
-24.14 |
1 |
6 |
0 |
87 |
357.369 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.31 |
11.03 |
-44.71 |
2 |
6 |
1 |
89 |
358.377 |
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)
|
2.57 |
8.36 |
-26.29 |
2 |
5 |
0 |
71 |
369.424 |
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)
|
1.00 |
7.97 |
-20.33 |
1 |
6 |
0 |
70 |
275.337 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.00 |
8.94 |
-36.58 |
2 |
6 |
1 |
72 |
276.345 |
2 |
↓
|
|
|
Analogs
-
39963962
-
-
39963963
-
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 |
9.98 |
-16.56 |
1 |
8 |
0 |
86 |
394.431 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.21 |
10.45 |
-35.03 |
2 |
8 |
1 |
87 |
395.439 |
7 |
↓
|
|
|
|
|
|
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
SOAT1-1-E |
Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2140 |
0.21 |
Binding ≤ 10μM |
SOAT2-1-E |
Acyl Coenzyme A:cholesterol Acyltransferase 2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2790 |
0.20 |
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)
|
7.87 |
15.76 |
-20.63 |
2 |
6 |
0 |
74 |
536.786 |
16 |
↓
|
Mid
Mid (pH 6-8)
|
7.87 |
16.8 |
-40.61 |
3 |
6 |
1 |
75 |
537.794 |
16 |
↓
|
|
|
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)
|
-0.21 |
4.75 |
-19.86 |
1 |
5 |
0 |
75 |
225.207 |
0 |
↓
|
|
|
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 |
3.73 |
-50.82 |
1 |
5 |
-1 |
77 |
244.274 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
1.31 |
5.18 |
-8.68 |
2 |
5 |
0 |
71 |
245.282 |
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)
|
0.42 |
2.06 |
-51.41 |
1 |
6 |
-1 |
86 |
260.273 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
0.42 |
2.85 |
-51.17 |
1 |
6 |
-1 |
86 |
260.273 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
0.24 |
4.44 |
-10.11 |
2 |
6 |
0 |
80 |
261.281 |
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)
|
0.42 |
2.08 |
-51.22 |
1 |
6 |
-1 |
86 |
260.273 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
0.42 |
2.86 |
-51.5 |
1 |
6 |
-1 |
86 |
260.273 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
0.24 |
4.46 |
-10.31 |
2 |
6 |
0 |
80 |
261.281 |
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)
|
0.68 |
1.1 |
-49.07 |
1 |
6 |
-1 |
90 |
265.318 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
0.80 |
0.61 |
-39.49 |
1 |
6 |
-1 |
90 |
265.318 |
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)
|
2.36 |
8.08 |
-13.95 |
1 |
4 |
0 |
45 |
231.299 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
2.36 |
8.73 |
-31.27 |
2 |
4 |
1 |
46 |
232.307 |
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)
|
1.82 |
7.89 |
-60.81 |
0 |
10 |
-1 |
132 |
385.404 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
1.75 |
9.08 |
-18.34 |
1 |
10 |
0 |
125 |
386.412 |
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)
|
0.60 |
2.96 |
-54.9 |
1 |
7 |
-1 |
92 |
284.299 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
0.53 |
4.42 |
-12.69 |
2 |
7 |
0 |
86 |
285.307 |
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)
|
0.01 |
5.57 |
-76.5 |
1 |
7 |
-1 |
99 |
309.305 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
0.13 |
4.16 |
-62.36 |
1 |
7 |
-1 |
99 |
309.305 |
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)
|
1.08 |
5.14 |
-12.22 |
1 |
4 |
0 |
45 |
223.301 |
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)
|
1.08 |
5.13 |
-12.24 |
1 |
4 |
0 |
45 |
223.301 |
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)
|
0.13 |
1.77 |
-12.84 |
0 |
3 |
0 |
33 |
124.143 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
-3.94 |
2.13 |
-51.09 |
0 |
3 |
1 |
32 |
125.151 |
0 |
↓
|
|
|
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)
|
0.63 |
-0.43 |
-29.91 |
3 |
7 |
0 |
104 |
354.41 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
0.63 |
0.65 |
-31.68 |
4 |
7 |
1 |
105 |
355.418 |
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)
|
0.63 |
-0.19 |
-29.41 |
3 |
7 |
0 |
104 |
354.41 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
0.63 |
0.89 |
-31.05 |
4 |
7 |
1 |
105 |
355.418 |
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)
|
2.63 |
5.75 |
-17.03 |
3 |
8 |
0 |
101 |
384.367 |
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)
|
2.63 |
5.83 |
-17.15 |
3 |
8 |
0 |
101 |
384.367 |
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)
|
-0.52 |
-0.33 |
-56.81 |
3 |
4 |
1 |
58 |
168.22 |
0 |
↓
|
Hi
High (pH 8-9.5)
|
-0.52 |
-1.65 |
-13.11 |
2 |
4 |
0 |
53 |
167.212 |
0 |
↓
|
|
|
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)
|
1.44 |
6.2 |
-23.58 |
1 |
7 |
0 |
82 |
376.501 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
1.44 |
6.91 |
-52.51 |
2 |
7 |
1 |
84 |
377.509 |
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)
|
1.44 |
6.19 |
-23.59 |
1 |
7 |
0 |
82 |
376.501 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
1.44 |
6.9 |
-52.86 |
2 |
7 |
1 |
84 |
377.509 |
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)
|
1.84 |
5.83 |
-24.2 |
2 |
7 |
0 |
90 |
359.474 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
1.84 |
6.54 |
-51.12 |
3 |
7 |
1 |
92 |
360.482 |
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)
|
3.03 |
8.03 |
-18.1 |
1 |
5 |
0 |
62 |
345.487 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.03 |
8.74 |
-44.15 |
2 |
5 |
1 |
63 |
346.495 |
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)
|
3.03 |
7.93 |
-18.24 |
1 |
5 |
0 |
62 |
345.487 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.03 |
8.64 |
-45.58 |
2 |
5 |
1 |
63 |
346.495 |
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)
|
-0.23 |
1.82 |
-68.67 |
4 |
7 |
1 |
99 |
331.396 |
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)
|
2.07 |
8.45 |
-22.96 |
1 |
6 |
0 |
71 |
377.444 |
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)
|
1.65 |
7.07 |
-25.84 |
1 |
7 |
0 |
80 |
393.443 |
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)
|
3.09 |
5.86 |
-18.99 |
1 |
5 |
0 |
62 |
307.438 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
3.09 |
6.57 |
-44.88 |
2 |
5 |
1 |
63 |
308.446 |
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)
|
2.50 |
5.94 |
-20.67 |
1 |
6 |
0 |
71 |
363.502 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
2.50 |
6.64 |
-48.83 |
2 |
6 |
1 |
73 |
364.51 |
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)
|
2.50 |
5.9 |
-20.07 |
1 |
6 |
0 |
71 |
363.502 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
2.50 |
6.61 |
-48.19 |
2 |
6 |
1 |
73 |
364.51 |
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)
|
-1.18 |
2.9 |
-18.47 |
1 |
8 |
0 |
92 |
372.454 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
-1.18 |
2.02 |
-50.54 |
0 |
8 |
-1 |
95 |
371.446 |
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)
|
1.47 |
6.47 |
-22.91 |
1 |
7 |
0 |
82 |
376.501 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
1.47 |
7.18 |
-49.46 |
2 |
7 |
1 |
84 |
377.509 |
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)
|
1.38 |
9.7 |
-20.77 |
1 |
8 |
0 |
77 |
345.451 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.38 |
10.78 |
-39.29 |
2 |
8 |
1 |
79 |
346.459 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
1.38 |
11 |
-74 |
3 |
8 |
2 |
80 |
347.467 |
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)
|
2.36 |
7.67 |
-58.77 |
2 |
6 |
1 |
66 |
377.553 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
2.36 |
8.38 |
-101.54 |
3 |
6 |
2 |
68 |
378.561 |
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)
|
2.36 |
7.74 |
-47.3 |
2 |
6 |
1 |
66 |
377.553 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
2.36 |
8.44 |
-93.13 |
3 |
6 |
2 |
68 |
378.561 |
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)
|
0.74 |
7.62 |
-19.5 |
1 |
9 |
0 |
105 |
355.402 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
0.74 |
8.73 |
-43.77 |
2 |
9 |
1 |
106 |
356.41 |
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 |
8.05 |
-48.78 |
2 |
6 |
1 |
66 |
377.553 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.54 |
5.92 |
-17.92 |
1 |
6 |
0 |
65 |
376.545 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
2.54 |
8.76 |
-90.3 |
3 |
6 |
2 |
68 |
378.561 |
5 |
↓
|
|