|
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)
|
2.72 |
8.43 |
-32.15 |
1 |
6 |
1 |
65 |
378.861 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
2.72 |
8.03 |
-13.94 |
0 |
6 |
0 |
64 |
377.853 |
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)
|
2.71 |
8.02 |
-34.93 |
1 |
5 |
1 |
42 |
343.476 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.71 |
7.63 |
-12.26 |
0 |
5 |
0 |
41 |
342.468 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
2.71 |
8.79 |
-62.26 |
2 |
5 |
0 |
43 |
344.484 |
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)
|
2.34 |
7.09 |
-34.91 |
1 |
4 |
1 |
39 |
304.37 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.34 |
7.22 |
-12.3 |
0 |
4 |
0 |
38 |
303.362 |
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)
|
2.45 |
7.77 |
-32.77 |
1 |
4 |
1 |
39 |
300.407 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.45 |
7.9 |
-10.33 |
0 |
4 |
0 |
38 |
299.399 |
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)
|
2.59 |
7.84 |
-35.79 |
1 |
4 |
1 |
39 |
318.397 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.59 |
7.97 |
-11.22 |
0 |
4 |
0 |
38 |
317.389 |
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)
|
2.61 |
7.84 |
-35.68 |
1 |
4 |
1 |
39 |
318.397 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.61 |
7.97 |
-11.32 |
0 |
4 |
0 |
38 |
317.389 |
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)
|
2.63 |
8.15 |
-35.46 |
1 |
4 |
1 |
39 |
300.407 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.63 |
7.74 |
-11.23 |
0 |
4 |
0 |
38 |
299.399 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.63 |
10.21 |
-113.03 |
2 |
4 |
2 |
40 |
301.415 |
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)
|
3.12 |
9.34 |
-34.28 |
1 |
4 |
1 |
39 |
328.461 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.12 |
9.08 |
-10.23 |
0 |
4 |
0 |
38 |
327.453 |
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)
|
1.88 |
6.39 |
-40 |
1 |
6 |
1 |
57 |
346.432 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
1.88 |
6.53 |
-15.37 |
0 |
6 |
0 |
56 |
345.424 |
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)
|
2.23 |
7.18 |
-34.07 |
1 |
4 |
1 |
39 |
286.38 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.23 |
7.32 |
-11.28 |
0 |
4 |
0 |
38 |
285.372 |
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)
|
3.49 |
8.05 |
-33.28 |
1 |
4 |
1 |
39 |
355.27 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.49 |
7.65 |
-12.93 |
0 |
4 |
0 |
38 |
354.262 |
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 |
9.1 |
-35.4 |
1 |
4 |
1 |
39 |
369.297 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.73 |
8.89 |
-10.98 |
0 |
4 |
0 |
38 |
368.289 |
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)
|
3.12 |
8.18 |
-37.7 |
1 |
4 |
1 |
39 |
354.377 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.12 |
8.32 |
-12.33 |
0 |
4 |
0 |
38 |
353.369 |
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)
|
4.80 |
10.3 |
-37.76 |
2 |
4 |
1 |
48 |
356.515 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
4.80 |
9.87 |
-10.7 |
1 |
4 |
0 |
46 |
355.507 |
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)
|
4.80 |
10.5 |
-35.59 |
2 |
4 |
1 |
48 |
356.515 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
4.80 |
10.09 |
-10.06 |
1 |
4 |
0 |
46 |
355.507 |
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)
|
2.99 |
7.72 |
-36.64 |
2 |
4 |
1 |
48 |
300.407 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.99 |
7.29 |
-10.99 |
1 |
4 |
0 |
46 |
299.399 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.99 |
8.37 |
-44.04 |
2 |
4 |
1 |
51 |
300.407 |
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)
|
3.66 |
10.11 |
-32.74 |
1 |
4 |
1 |
39 |
342.488 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.66 |
9.69 |
-9.77 |
0 |
4 |
0 |
38 |
341.48 |
6 |
↓
|
|
|
Analogs
-
16588114
-
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)
|
4.16 |
10.1 |
-32.41 |
1 |
4 |
1 |
39 |
356.515 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
4.16 |
10.22 |
-10.05 |
0 |
4 |
0 |
38 |
355.507 |
5 |
↓
|
|
|
Analogs
-
16587591
-
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 |
8.74 |
-34.29 |
1 |
4 |
1 |
39 |
314.434 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.85 |
8.33 |
-10.33 |
0 |
4 |
0 |
38 |
313.426 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.85 |
10.8 |
-112.14 |
2 |
4 |
2 |
40 |
315.442 |
4 |
↓
|
|
|
|
|
|
|
Analogs
-
16632130
-
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)
|
3.13 |
8.29 |
-34.75 |
1 |
4 |
1 |
39 |
334.852 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.13 |
8.42 |
-10.64 |
0 |
4 |
0 |
38 |
333.844 |
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)
|
2.10 |
6.98 |
-38.75 |
1 |
6 |
1 |
57 |
360.459 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.10 |
7.1 |
-14.48 |
0 |
6 |
0 |
56 |
359.451 |
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)
|
3.14 |
8.67 |
-33.88 |
1 |
4 |
1 |
39 |
314.434 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.14 |
8.76 |
-11.21 |
0 |
4 |
0 |
38 |
313.426 |
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)
|
3.17 |
7.69 |
-36.42 |
2 |
4 |
1 |
48 |
320.825 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.17 |
7.27 |
-10.8 |
1 |
4 |
0 |
46 |
319.817 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
3.17 |
8.42 |
-46.18 |
2 |
4 |
1 |
51 |
320.825 |
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)
|
3.17 |
7.85 |
-38.08 |
2 |
4 |
1 |
48 |
320.825 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.17 |
7.43 |
-10.98 |
1 |
4 |
0 |
46 |
319.817 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
3.17 |
8.43 |
-46.11 |
2 |
4 |
1 |
51 |
320.825 |
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 |
7.91 |
-36.06 |
1 |
5 |
1 |
48 |
358.487 |
9 |
↓
|
Hi
High (pH 8-9.5)
|
2.75 |
7.5 |
-11.6 |
0 |
5 |
0 |
47 |
357.479 |
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)
|
2.06 |
6.35 |
-37.59 |
1 |
7 |
1 |
67 |
376.458 |
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)
|
3.94 |
9.47 |
-34.03 |
1 |
4 |
1 |
39 |
342.488 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.94 |
9.07 |
-11.23 |
0 |
4 |
0 |
38 |
341.48 |
5 |
↓
|
|