|
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)
|
2.89 |
5.71 |
-33.49 |
3 |
4 |
1 |
51 |
272.303 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.89 |
5.27 |
-11.79 |
2 |
4 |
0 |
50 |
271.295 |
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)
|
4.07 |
9.8 |
-28.82 |
2 |
3 |
1 |
31 |
286.786 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
4.07 |
9.35 |
-8.33 |
1 |
3 |
0 |
29 |
285.778 |
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)
|
2.76 |
9.71 |
-30.45 |
2 |
3 |
1 |
31 |
262.336 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.76 |
9.26 |
-10.59 |
1 |
3 |
0 |
29 |
261.328 |
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)
|
3.44 |
9.16 |
-27.72 |
2 |
3 |
1 |
31 |
252.341 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.44 |
8.72 |
-8.5 |
1 |
3 |
0 |
29 |
251.333 |
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)
|
3.02 |
8.51 |
-27.65 |
2 |
3 |
1 |
31 |
238.314 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.02 |
8.07 |
-8.4 |
1 |
3 |
0 |
29 |
237.306 |
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)
|
4.30 |
9.61 |
-27.95 |
2 |
3 |
1 |
31 |
307.204 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
4.30 |
9.16 |
-8.19 |
1 |
3 |
0 |
29 |
306.196 |
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)
|
3.43 |
9.54 |
-29.2 |
2 |
3 |
1 |
31 |
284.408 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
3.43 |
9.09 |
-9.81 |
1 |
3 |
0 |
29 |
283.4 |
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)
|
4.07 |
9.59 |
-28.65 |
2 |
3 |
1 |
31 |
286.786 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
4.07 |
9.15 |
-8.45 |
1 |
3 |
0 |
29 |
285.778 |
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)
|
4.20 |
9.87 |
-27.97 |
2 |
3 |
1 |
31 |
331.237 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
4.20 |
9.43 |
-9.16 |
1 |
3 |
0 |
29 |
330.229 |
3 |
↓
|
|
|
Analogs
-
37783272
-
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 |
-27.64 |
2 |
4 |
1 |
40 |
268.34 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
3.03 |
7.48 |
-9.89 |
1 |
4 |
0 |
39 |
267.332 |
4 |
↓
|
|
|
Analogs
-
37780361
-
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)
|
3.45 |
8.71 |
-29.62 |
2 |
4 |
1 |
40 |
282.367 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
3.45 |
8.26 |
-9.69 |
1 |
4 |
0 |
39 |
281.359 |
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)
|
3.68 |
8.36 |
-32.1 |
2 |
4 |
1 |
40 |
302.785 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
3.68 |
7.91 |
-10.92 |
1 |
4 |
0 |
39 |
301.777 |
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)
|
3.40 |
8.83 |
-27.43 |
2 |
4 |
1 |
40 |
282.367 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
3.40 |
8.39 |
-9.76 |
1 |
4 |
0 |
39 |
281.359 |
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)
|
4.05 |
9.72 |
-29.96 |
2 |
3 |
1 |
31 |
286.786 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
4.05 |
9.27 |
-8.89 |
1 |
3 |
0 |
29 |
285.778 |
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)
|
4.30 |
9.61 |
-29.86 |
2 |
3 |
1 |
31 |
307.204 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
4.30 |
9.16 |
-9.1 |
1 |
3 |
0 |
29 |
306.196 |
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)
|
4.20 |
9.9 |
-30.24 |
2 |
3 |
1 |
31 |
331.237 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
4.20 |
9.46 |
-8.57 |
1 |
3 |
0 |
29 |
330.229 |
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)
|
4.91 |
10.06 |
-30.12 |
2 |
3 |
1 |
31 |
341.649 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
4.91 |
9.61 |
-8.43 |
1 |
3 |
0 |
29 |
340.641 |
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)
|
3.45 |
9.53 |
-29.81 |
2 |
3 |
1 |
31 |
284.408 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
3.45 |
9.08 |
-9.35 |
1 |
3 |
0 |
29 |
283.4 |
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)
|
4.01 |
10.57 |
-27.68 |
2 |
3 |
1 |
31 |
280.395 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
4.01 |
10.12 |
-8.03 |
1 |
3 |
0 |
29 |
279.387 |
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)
|
3.36 |
8.71 |
-35.73 |
2 |
3 |
1 |
31 |
292.284 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.36 |
8.27 |
-13.4 |
1 |
3 |
0 |
29 |
291.276 |
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)
|
3.27 |
8.67 |
-28.7 |
2 |
3 |
1 |
31 |
274.294 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.27 |
8.23 |
-9.04 |
1 |
3 |
0 |
29 |
273.286 |
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)
|
3.92 |
9.22 |
-30.4 |
2 |
3 |
1 |
31 |
335.2 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.92 |
8.78 |
-9.63 |
1 |
3 |
0 |
29 |
334.192 |
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)
|
4.20 |
9.68 |
-29.99 |
2 |
3 |
1 |
31 |
331.237 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
4.20 |
9.24 |
-8.66 |
1 |
3 |
0 |
29 |
330.229 |
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)
|
4.30 |
9.53 |
-29.94 |
2 |
3 |
1 |
31 |
307.204 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
4.30 |
9.09 |
-8.18 |
1 |
3 |
0 |
29 |
306.196 |
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)
|
1.84 |
5.33 |
-36.67 |
4 |
5 |
1 |
74 |
281.339 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.84 |
4.88 |
-14.84 |
3 |
5 |
0 |
72 |
280.331 |
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)
|
4.53 |
10.43 |
-27.31 |
2 |
3 |
1 |
31 |
280.395 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
4.53 |
9.99 |
-8.04 |
1 |
3 |
0 |
29 |
279.387 |
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)
|
4.30 |
9.48 |
-31.98 |
2 |
3 |
1 |
31 |
307.204 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
4.30 |
9.04 |
-9.6 |
1 |
3 |
0 |
29 |
306.196 |
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)
|
3.68 |
8.43 |
-27.98 |
2 |
4 |
1 |
40 |
302.785 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
3.68 |
7.98 |
-9.24 |
1 |
4 |
0 |
39 |
301.777 |
4 |
↓
|
|
|
Analogs
-
37783272
-
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)
|
3.45 |
8.57 |
-27.72 |
2 |
4 |
1 |
40 |
282.367 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
3.45 |
8.13 |
-9.89 |
1 |
4 |
0 |
39 |
281.359 |
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)
|
3.27 |
8.63 |
-34.4 |
2 |
3 |
1 |
31 |
274.294 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.27 |
8.18 |
-11.38 |
1 |
3 |
0 |
29 |
273.286 |
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)
|
3.84 |
9.72 |
-27.63 |
2 |
3 |
1 |
31 |
266.368 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.84 |
9.27 |
-8.6 |
1 |
3 |
0 |
29 |
265.36 |
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)
|
3.67 |
9.03 |
-29.52 |
2 |
3 |
1 |
31 |
272.759 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.67 |
8.59 |
-8.94 |
1 |
3 |
0 |
29 |
271.751 |
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)
|
3.16 |
8.58 |
-30.5 |
2 |
3 |
1 |
31 |
256.304 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.16 |
8.14 |
-9.64 |
1 |
3 |
0 |
29 |
255.296 |
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)
|
3.70 |
9.02 |
-29.92 |
2 |
3 |
1 |
31 |
272.759 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.70 |
8.58 |
-8.57 |
1 |
3 |
0 |
29 |
271.751 |
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)
|
2.72 |
8.92 |
-31.06 |
2 |
4 |
1 |
54 |
263.324 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.72 |
8.47 |
-13.06 |
1 |
4 |
0 |
53 |
262.316 |
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)
|
2.75 |
8.9 |
-33.71 |
2 |
4 |
1 |
54 |
263.324 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.75 |
8.45 |
-11.95 |
1 |
4 |
0 |
53 |
262.316 |
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)
|
3.78 |
9.22 |
-27.89 |
2 |
3 |
1 |
31 |
317.21 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.78 |
8.78 |
-9.16 |
1 |
3 |
0 |
29 |
316.202 |
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)
|
3.83 |
9.14 |
-29.95 |
2 |
3 |
1 |
31 |
317.21 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.83 |
8.7 |
-8.58 |
1 |
3 |
0 |
29 |
316.202 |
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)
|
3.80 |
9.14 |
-29.5 |
2 |
3 |
1 |
31 |
317.21 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.80 |
8.69 |
-8.88 |
1 |
3 |
0 |
29 |
316.202 |
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)
|
3.18 |
8.57 |
-30.82 |
2 |
3 |
1 |
31 |
256.304 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.18 |
8.13 |
-9.36 |
1 |
3 |
0 |
29 |
255.296 |
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)
|
3.65 |
9.1 |
-27.82 |
2 |
3 |
1 |
31 |
272.759 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.65 |
8.65 |
-9.17 |
1 |
3 |
0 |
29 |
271.751 |
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)
|
3.13 |
8.61 |
-28.42 |
2 |
3 |
1 |
31 |
256.304 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.13 |
8.16 |
-10.01 |
1 |
3 |
0 |
29 |
255.296 |
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)
|
2.77 |
8.93 |
-35.42 |
2 |
4 |
1 |
54 |
263.324 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.77 |
8.48 |
-12.07 |
1 |
4 |
0 |
53 |
262.316 |
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)
|
3.27 |
8.66 |
-31.1 |
2 |
3 |
1 |
31 |
274.294 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.27 |
8.22 |
-10.25 |
1 |
3 |
0 |
29 |
273.286 |
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)
|
3.84 |
9.82 |
-27.83 |
2 |
3 |
1 |
31 |
266.368 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.84 |
9.38 |
-8.64 |
1 |
3 |
0 |
29 |
265.36 |
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)
|
3.56 |
9.35 |
-29.56 |
2 |
3 |
1 |
31 |
270.331 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.56 |
8.91 |
-8.88 |
1 |
3 |
0 |
29 |
269.323 |
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)
|
3.93 |
9.94 |
-27.51 |
2 |
3 |
1 |
31 |
266.368 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
3.93 |
9.5 |
-8.23 |
1 |
3 |
0 |
29 |
265.36 |
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)
|
3.56 |
9.21 |
-29.51 |
2 |
3 |
1 |
31 |
270.331 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.56 |
8.76 |
-9.12 |
1 |
3 |
0 |
29 |
269.323 |
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)
|
3.88 |
10.03 |
-27.98 |
2 |
3 |
1 |
31 |
266.368 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
3.88 |
9.59 |
-8.12 |
1 |
3 |
0 |
29 |
265.36 |
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)
|
3.56 |
9.35 |
-31.24 |
2 |
3 |
1 |
31 |
270.331 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.56 |
8.91 |
-9.37 |
1 |
3 |
0 |
29 |
269.323 |
3 |
↓
|
|