|
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 |
8.07 |
-39.84 |
2 |
4 |
1 |
36 |
293.479 |
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)
|
1.12 |
4.78 |
-52.75 |
3 |
6 |
1 |
75 |
281.38 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.12 |
3.59 |
-10.33 |
2 |
6 |
0 |
70 |
280.372 |
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)
|
2.04 |
3.86 |
-37.61 |
4 |
4 |
1 |
57 |
265.425 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.04 |
5.02 |
-107.81 |
5 |
4 |
2 |
62 |
266.433 |
3 |
↓
|
|
|
Analogs
-
37786503
-
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)
|
1.55 |
5.24 |
-38.77 |
3 |
4 |
1 |
45 |
251.398 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
1.55 |
6.44 |
-111.33 |
4 |
4 |
2 |
50 |
252.406 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
1.55 |
4.21 |
-42.14 |
3 |
4 |
1 |
49 |
251.398 |
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)
|
0.42 |
2.53 |
-53.53 |
3 |
6 |
1 |
83 |
301.436 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
0.42 |
1.33 |
-13.91 |
2 |
6 |
0 |
78 |
300.428 |
5 |
↓
|
|
|
Analogs
-
37786503
-
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)
|
0.67 |
3.81 |
-38.13 |
3 |
4 |
1 |
45 |
223.344 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
0.67 |
5.01 |
-108.11 |
4 |
4 |
2 |
50 |
224.352 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
0.67 |
2.62 |
-42.22 |
3 |
4 |
1 |
49 |
223.344 |
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)
|
0.04 |
1.59 |
-53.97 |
3 |
6 |
1 |
83 |
287.409 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
0.04 |
0.39 |
-15.27 |
2 |
6 |
0 |
78 |
286.401 |
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)
|
1.14 |
4.76 |
-51.58 |
2 |
6 |
1 |
64 |
309.434 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.14 |
3.57 |
-12.07 |
1 |
6 |
0 |
59 |
308.426 |
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)
|
0.98 |
2.45 |
-43.79 |
3 |
7 |
1 |
76 |
338.476 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
0.98 |
1.24 |
-11.83 |
2 |
7 |
0 |
71 |
337.468 |
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)
|
0.53 |
3.85 |
-53.76 |
2 |
6 |
1 |
72 |
313.447 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
0.53 |
2.65 |
-15.12 |
1 |
6 |
0 |
67 |
312.439 |
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)
|
1.39 |
6.46 |
-42.65 |
1 |
5 |
1 |
35 |
307.462 |
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)
|
0.09 |
3.94 |
-110.82 |
4 |
5 |
2 |
53 |
281.448 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
0.09 |
3.56 |
-36.52 |
3 |
5 |
1 |
52 |
280.44 |
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)
|
-0.21 |
3.45 |
-110.24 |
4 |
5 |
2 |
53 |
267.421 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
-0.21 |
3.08 |
-37.01 |
3 |
5 |
1 |
52 |
266.413 |
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)
|
0.29 |
4.19 |
-111.86 |
4 |
5 |
2 |
53 |
281.448 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
0.29 |
3.82 |
-37.75 |
3 |
5 |
1 |
52 |
280.44 |
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)
|
2.85 |
6.17 |
-35.31 |
3 |
4 |
1 |
46 |
293.479 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.85 |
7.37 |
-105.42 |
4 |
4 |
2 |
51 |
294.487 |
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)
|
2.95 |
5.96 |
-36.8 |
3 |
4 |
1 |
46 |
293.479 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.95 |
7.14 |
-109.19 |
4 |
4 |
2 |
51 |
294.487 |
4 |
↓
|
|
|
Analogs
-
37786478
-
-
37996780
-
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)
|
2.15 |
7.31 |
-34.26 |
2 |
4 |
1 |
34 |
279.452 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
2.15 |
8.5 |
-106.12 |
3 |
4 |
2 |
39 |
280.46 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
2.15 |
6.3 |
-41.18 |
2 |
4 |
1 |
38 |
279.452 |
5 |
↓
|
|
|
Analogs
-
37786484
-
-
37996775
-
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)
|
2.25 |
7.12 |
-36.02 |
2 |
4 |
1 |
34 |
279.452 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
2.25 |
8.31 |
-110.5 |
3 |
4 |
2 |
39 |
280.46 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
2.25 |
6.11 |
-42.86 |
2 |
4 |
1 |
38 |
279.452 |
5 |
↓
|
|
|
Analogs
-
37786478
-
-
37996780
-
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 |
7.52 |
-36.24 |
2 |
4 |
1 |
34 |
279.452 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
2.36 |
8.71 |
-107.79 |
3 |
4 |
2 |
39 |
280.46 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
2.36 |
6.49 |
-41.3 |
2 |
4 |
1 |
38 |
279.452 |
6 |
↓
|
|
|
Analogs
-
37786484
-
-
37996775
-
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)
|
2.45 |
7.35 |
-38.3 |
2 |
4 |
1 |
34 |
279.452 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
2.45 |
8.53 |
-112.39 |
3 |
4 |
2 |
39 |
280.46 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
2.45 |
6.3 |
-43 |
2 |
4 |
1 |
38 |
279.452 |
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)
|
0.74 |
5.03 |
-38.94 |
2 |
4 |
1 |
34 |
237.371 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
0.74 |
6.22 |
-108.43 |
3 |
4 |
2 |
39 |
238.379 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
0.74 |
3.83 |
-42.39 |
2 |
4 |
1 |
38 |
237.371 |
3 |
↓
|
|
|
Analogs
-
37786523
-
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)
|
0.29 |
4.11 |
-38.51 |
2 |
4 |
1 |
34 |
209.317 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
0.29 |
5.3 |
-106.73 |
3 |
4 |
2 |
39 |
210.325 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
0.29 |
2.91 |
-42.04 |
2 |
4 |
1 |
38 |
209.317 |
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)
|
0.84 |
6.31 |
-53.04 |
2 |
5 |
1 |
55 |
279.408 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
0.84 |
5.05 |
-11.57 |
1 |
5 |
0 |
50 |
278.4 |
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)
|
0.93 |
6.07 |
-54.32 |
2 |
5 |
1 |
55 |
279.408 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
0.93 |
4.83 |
-12.43 |
1 |
5 |
0 |
50 |
278.4 |
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)
|
0.21 |
2.02 |
-46.28 |
4 |
6 |
1 |
81 |
294.423 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
0.21 |
0.82 |
-12.23 |
3 |
6 |
0 |
76 |
293.415 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
0.21 |
4.21 |
-112.82 |
5 |
6 |
2 |
82 |
295.431 |
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)
|
0.30 |
1.84 |
-48.41 |
4 |
6 |
1 |
81 |
294.423 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
0.30 |
0.64 |
-12.52 |
3 |
6 |
0 |
76 |
293.415 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
0.30 |
4.03 |
-116.66 |
5 |
6 |
2 |
82 |
295.431 |
6 |
↓
|
|
|
Analogs
-
37786478
-
-
37996780
-
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)
|
2.92 |
8.3 |
-36.94 |
2 |
4 |
1 |
34 |
293.479 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
2.92 |
9.5 |
-109 |
3 |
4 |
2 |
39 |
294.487 |
7 |
↓
|
|
|
Analogs
-
37786484
-
-
37996775
-
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)
|
3.01 |
8.13 |
-39.07 |
2 |
4 |
1 |
34 |
293.479 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
3.01 |
9.31 |
-113.57 |
3 |
4 |
2 |
39 |
294.487 |
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)
|
1.52 |
6.1 |
-50.04 |
2 |
6 |
1 |
64 |
295.407 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.52 |
5.13 |
-11.5 |
1 |
6 |
0 |
59 |
294.399 |
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)
|
1.52 |
6.05 |
-49.64 |
2 |
6 |
1 |
64 |
295.407 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.52 |
4.98 |
-10.61 |
1 |
6 |
0 |
59 |
294.399 |
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)
|
1.23 |
5.23 |
-41.74 |
2 |
4 |
1 |
38 |
261.393 |
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)
|
1.23 |
5.23 |
-41.56 |
2 |
4 |
1 |
38 |
261.393 |
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)
|
2.75 |
7.99 |
-37.57 |
2 |
4 |
1 |
34 |
291.463 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
2.75 |
8.96 |
-108.88 |
3 |
4 |
2 |
39 |
292.471 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
2.75 |
6.72 |
-39.7 |
2 |
4 |
1 |
38 |
291.463 |
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)
|
2.75 |
7.86 |
-35.74 |
2 |
4 |
1 |
34 |
291.463 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
2.75 |
8.95 |
-108.65 |
3 |
4 |
2 |
39 |
292.471 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
2.75 |
6.71 |
-39.64 |
2 |
4 |
1 |
38 |
291.463 |
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)
|
0.35 |
2.71 |
-51.2 |
4 |
6 |
1 |
81 |
266.369 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.35 |
1.74 |
-14.25 |
3 |
6 |
0 |
76 |
265.361 |
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)
|
0.35 |
2.7 |
-51.7 |
4 |
6 |
1 |
81 |
266.369 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.35 |
1.59 |
-12.38 |
3 |
6 |
0 |
76 |
265.361 |
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)
|
2.00 |
5.26 |
-43.23 |
2 |
4 |
1 |
38 |
305.368 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.00 |
4.27 |
-8.39 |
1 |
4 |
0 |
33 |
304.36 |
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)
|
2.00 |
5.25 |
-43.48 |
2 |
4 |
1 |
38 |
305.368 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.00 |
4.13 |
-7.07 |
1 |
4 |
0 |
33 |
304.36 |
5 |
↓
|
|