|
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)
|
5.56 |
14.56 |
-104.84 |
3 |
5 |
0 |
59 |
458.602 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
5.56 |
12.65 |
-44.57 |
0 |
5 |
-1 |
60 |
455.578 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
5.56 |
12.1 |
-9.56 |
1 |
5 |
0 |
57 |
456.586 |
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)
|
5.18 |
13.92 |
-106.38 |
3 |
5 |
0 |
59 |
444.575 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
5.18 |
12.01 |
-43.71 |
0 |
5 |
-1 |
60 |
441.551 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
5.18 |
14.37 |
-30.54 |
1 |
5 |
0 |
61 |
442.559 |
8 |
↓
|
|
|
|
|
Analogs
-
41584417
-
-
41510522
-
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 |
12.23 |
-48.03 |
2 |
4 |
1 |
55 |
404.461 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
4.87 |
10.43 |
-40.88 |
0 |
4 |
-1 |
57 |
402.445 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
4.87 |
9.87 |
-8.77 |
1 |
4 |
0 |
54 |
403.453 |
5 |
↓
|
|
|
Analogs
-
41584418
-
-
41510526
-
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)
|
5.38 |
12.68 |
-47.42 |
2 |
4 |
1 |
55 |
420.916 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
5.38 |
10.88 |
-40.42 |
0 |
4 |
-1 |
57 |
418.9 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
5.38 |
10.32 |
-8.28 |
1 |
4 |
0 |
54 |
419.908 |
5 |
↓
|
|
|
|
|
|
|
Analogs
-
41584421
-
-
41510538
-
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)
|
4.82 |
11.79 |
-52.06 |
2 |
4 |
1 |
55 |
404.461 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
4.82 |
10.23 |
-42.94 |
0 |
4 |
-1 |
57 |
402.445 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
4.82 |
12.55 |
-34.18 |
1 |
4 |
0 |
58 |
403.453 |
5 |
↓
|
|
|
|
|
|
|
|
|
Analogs
-
41584427
-
-
41510557
-
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)
|
5.45 |
12.33 |
-44.64 |
2 |
4 |
1 |
55 |
438.906 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
5.45 |
10.76 |
-45.45 |
0 |
4 |
-1 |
57 |
436.89 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
5.45 |
13.09 |
-30.27 |
1 |
4 |
0 |
58 |
437.898 |
5 |
↓
|
|
|
|
|
Analogs
-
41584429
-
-
41510565
-
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)
|
4.75 |
10.39 |
-45.24 |
2 |
6 |
1 |
73 |
446.523 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
4.75 |
8.83 |
-48.11 |
0 |
6 |
-1 |
75 |
444.507 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
4.75 |
8.07 |
-10.92 |
1 |
6 |
0 |
72 |
445.515 |
7 |
↓
|
|
|
|
|
Analogs
-
41584431
-
-
41510573
-
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)
|
4.64 |
12.49 |
-59.32 |
2 |
7 |
1 |
101 |
431.468 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
4.64 |
10.94 |
-41.72 |
0 |
7 |
-1 |
102 |
429.452 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
4.64 |
10.17 |
-10.71 |
1 |
7 |
0 |
100 |
430.46 |
6 |
↓
|
|
|
Analogs
-
41584432
-
-
41510577
-
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)
|
4.88 |
12.8 |
-53.33 |
2 |
6 |
1 |
81 |
444.507 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
4.88 |
11.01 |
-41.57 |
0 |
6 |
-1 |
83 |
442.491 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
4.88 |
10.44 |
-10.87 |
1 |
6 |
0 |
80 |
443.499 |
7 |
↓
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Analogs
-
41584441
-
-
41510613
-
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)
|
5.50 |
11.73 |
-43.91 |
2 |
5 |
1 |
64 |
495.393 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
5.50 |
10.17 |
-45.33 |
0 |
5 |
-1 |
66 |
493.377 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
5.50 |
9.4 |
-9.19 |
1 |
5 |
0 |
63 |
494.385 |
6 |
↓
|
|
|
Analogs
-
41584442
-
-
41510617
-
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)
|
5.47 |
12.26 |
-51.25 |
2 |
4 |
1 |
55 |
465.367 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
5.47 |
10.7 |
-42.1 |
0 |
4 |
-1 |
57 |
463.351 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
5.47 |
13.03 |
-33.19 |
1 |
4 |
0 |
58 |
464.359 |
5 |
↓
|
|
|
Analogs
-
41584443
-
-
41510621
-
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)
|
4.84 |
12.24 |
-51.14 |
2 |
4 |
1 |
55 |
404.461 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
4.84 |
10.44 |
-39.39 |
0 |
4 |
-1 |
57 |
402.445 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
4.84 |
9.88 |
-8.42 |
1 |
4 |
0 |
54 |
403.453 |
5 |
↓
|
|
|
Analogs
-
41584444
-
-
41510625
-
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)
|
5.36 |
12.7 |
-50.23 |
2 |
4 |
1 |
55 |
420.916 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
5.36 |
10.9 |
-39.41 |
0 |
4 |
-1 |
57 |
418.9 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
5.36 |
10.33 |
-7.97 |
1 |
4 |
0 |
54 |
419.908 |
5 |
↓
|
|
|
Analogs
-
41584445
-
-
41510628
-
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)
|
5.49 |
12.8 |
-50.24 |
2 |
4 |
1 |
55 |
465.367 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
5.49 |
11.01 |
-39.33 |
0 |
4 |
-1 |
57 |
463.351 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
5.49 |
13.36 |
-30.63 |
1 |
4 |
0 |
58 |
464.359 |
5 |
↓
|
|
|
Analogs
-
41584446
-
-
41510632
-
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)
|
5.13 |
12.45 |
-47 |
2 |
4 |
1 |
55 |
400.498 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
5.13 |
10.9 |
-43.85 |
0 |
4 |
-1 |
57 |
398.482 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
5.13 |
10.14 |
-8.12 |
1 |
4 |
0 |
54 |
399.49 |
5 |
↓
|
|
|
|
|
|
|
|
|
Analogs
-
41584451
-
-
41510647
-
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)
|
4.66 |
12.88 |
-53.52 |
2 |
7 |
1 |
101 |
431.468 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
4.66 |
11.07 |
-41.03 |
0 |
7 |
-1 |
102 |
429.452 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
4.66 |
10.52 |
-11.27 |
1 |
7 |
0 |
100 |
430.46 |
6 |
↓
|
|
|
Analogs
-
41584452
-
-
41510651
-
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)
|
5.51 |
12.8 |
-47.55 |
2 |
4 |
1 |
55 |
465.367 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
5.51 |
11 |
-40.11 |
0 |
4 |
-1 |
57 |
463.351 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
5.51 |
10.44 |
-8.01 |
1 |
4 |
0 |
54 |
464.359 |
5 |
↓
|
|
|
Analogs
-
41584453
-
-
41510654
-
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)
|
5.99 |
13.15 |
-50.73 |
2 |
4 |
1 |
55 |
455.361 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
5.99 |
11.35 |
-38.16 |
0 |
4 |
-1 |
57 |
453.345 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
5.99 |
10.79 |
-7.76 |
1 |
4 |
0 |
54 |
454.353 |
5 |
↓
|
|
|
|
|
|
|
Analogs
-
41584468
-
-
41510712
-
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)
|
4.81 |
12.54 |
-47.57 |
2 |
5 |
1 |
58 |
429.54 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
4.81 |
10.79 |
-44.75 |
0 |
5 |
-1 |
60 |
427.524 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
4.81 |
10.21 |
-10.03 |
1 |
5 |
0 |
57 |
428.532 |
6 |
↓
|
|
|
|
|
Analogs
-
4478699
-
-
36065977
-
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)
|
4.49 |
11.26 |
-47.9 |
2 |
4 |
1 |
55 |
390.434 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
4.49 |
9.69 |
-42.08 |
0 |
4 |
-1 |
57 |
388.418 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
4.49 |
8.92 |
-8.47 |
1 |
4 |
0 |
54 |
389.426 |
5 |
↓
|
|
|
Analogs
-
4478700
-
-
36065978
-
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)
|
5.01 |
11.71 |
-47.31 |
2 |
4 |
1 |
55 |
406.889 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
5.01 |
10.14 |
-41.58 |
0 |
4 |
-1 |
57 |
404.873 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
5.01 |
9.37 |
-7.96 |
1 |
4 |
0 |
54 |
405.881 |
5 |
↓
|
|
|
Analogs
-
9577478
-
-
5442773
-
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)
|
5.08 |
12.01 |
-45.09 |
2 |
4 |
1 |
55 |
424.879 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
5.08 |
10.21 |
-42.52 |
0 |
4 |
-1 |
57 |
422.863 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
5.08 |
9.65 |
-10.31 |
1 |
4 |
0 |
54 |
423.871 |
5 |
↓
|
|
|
|
|
|
|
|
|
|
|
|
|
Analogs
-
2359799
-
-
4475202
-
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)
|
4.47 |
11.26 |
-50.44 |
2 |
4 |
1 |
55 |
390.434 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
4.47 |
9.68 |
-40.47 |
0 |
4 |
-1 |
57 |
388.418 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
4.47 |
8.92 |
-8.09 |
1 |
4 |
0 |
54 |
389.426 |
5 |
↓
|
|
|
Analogs
-
5443464
-
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)
|
4.98 |
11.71 |
-49.59 |
2 |
4 |
1 |
55 |
406.889 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
4.98 |
10.14 |
-40.45 |
0 |
4 |
-1 |
57 |
404.873 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
4.98 |
9.37 |
-7.75 |
1 |
4 |
0 |
54 |
405.881 |
5 |
↓
|
|