|
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 |
1.09 |
-14.06 |
3 |
7 |
0 |
92 |
266.301 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
-0.75 |
-0.11 |
-57.9 |
3 |
7 |
1 |
90 |
267.309 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.75 |
2.03 |
-103.08 |
4 |
7 |
2 |
91 |
268.317 |
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)
|
-0.24 |
2.18 |
-12.13 |
2 |
7 |
0 |
81 |
280.328 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.24 |
4.31 |
-47.22 |
3 |
7 |
1 |
82 |
281.336 |
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)
|
0.14 |
3.07 |
-12.01 |
2 |
7 |
0 |
81 |
294.355 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
0.14 |
5.21 |
-46.7 |
3 |
7 |
1 |
82 |
295.363 |
5 |
↓
|
|
|
Analogs
-
40321888
-
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)
|
-1.26 |
0.57 |
-16.52 |
3 |
7 |
0 |
86 |
279.344 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
-1.70 |
-0.58 |
-60.36 |
3 |
7 |
1 |
84 |
280.352 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
-1.26 |
2.74 |
-51.13 |
4 |
7 |
1 |
87 |
280.352 |
3 |
↓
|
|
|
Analogs
-
42272171
-
-
40321890
-
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)
|
-1.19 |
1.66 |
-14.56 |
2 |
7 |
0 |
75 |
293.371 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
-1.19 |
3.82 |
-47.52 |
3 |
7 |
1 |
76 |
294.379 |
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)
|
0.32 |
0.29 |
-15.93 |
4 |
7 |
0 |
94 |
293.371 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
-0.12 |
-0.9 |
-59.75 |
4 |
7 |
1 |
93 |
294.379 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
0.32 |
2.44 |
-51.56 |
5 |
7 |
1 |
96 |
294.379 |
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)
|
-0.79 |
-0.96 |
-18.44 |
3 |
7 |
0 |
100 |
272.33 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
-1.23 |
-2.11 |
-60.81 |
3 |
7 |
1 |
98 |
273.338 |
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)
|
-0.72 |
0.21 |
-14.33 |
2 |
7 |
0 |
89 |
286.357 |
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)
|
-0.35 |
1.12 |
-14.16 |
2 |
7 |
0 |
89 |
300.384 |
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)
|
0.15 |
1.89 |
-13.7 |
2 |
7 |
0 |
89 |
314.411 |
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)
|
0.01 |
1.64 |
-14 |
2 |
7 |
0 |
89 |
314.411 |
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)
|
-0.32 |
1.31 |
-12.85 |
3 |
7 |
0 |
92 |
252.274 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
-0.76 |
0.15 |
-56.42 |
3 |
7 |
1 |
90 |
253.282 |
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)
|
-0.25 |
2.43 |
-10.55 |
2 |
7 |
0 |
81 |
266.301 |
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)
|
0.13 |
3.34 |
-10.35 |
2 |
7 |
0 |
81 |
280.328 |
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)
|
0.63 |
4.12 |
-9.97 |
2 |
7 |
0 |
81 |
294.355 |
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)
|
0.49 |
3.88 |
-10.22 |
2 |
7 |
0 |
81 |
294.355 |
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)
|
-1.41 |
-3.59 |
-15.12 |
5 |
8 |
0 |
126 |
273.318 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
-1.41 |
-3.11 |
-42.49 |
4 |
8 |
-1 |
123 |
272.31 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
-1.85 |
-4.71 |
-60.14 |
5 |
8 |
1 |
124 |
274.326 |
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)
|
-1.34 |
-2.43 |
-14.01 |
4 |
8 |
0 |
115 |
287.345 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
-1.34 |
-1.94 |
-42.48 |
3 |
8 |
-1 |
112 |
286.337 |
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)
|
-0.96 |
-1.52 |
-13.85 |
4 |
8 |
0 |
115 |
301.372 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
-0.96 |
-1.03 |
-42.58 |
3 |
8 |
-1 |
112 |
300.364 |
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)
|
-0.46 |
-0.74 |
-13.41 |
4 |
8 |
0 |
115 |
315.399 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
-0.46 |
-0.25 |
-42.35 |
3 |
8 |
-1 |
112 |
314.391 |
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)
|
-0.60 |
-0.99 |
-13.68 |
4 |
8 |
0 |
115 |
315.399 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
-0.60 |
-0.5 |
-42.54 |
3 |
8 |
-1 |
112 |
314.391 |
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)
|
0.01 |
0.11 |
-9.32 |
3 |
6 |
0 |
75 |
280.372 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
0.01 |
2.41 |
-40.49 |
4 |
6 |
1 |
76 |
281.38 |
4 |
↓
|
|
|
Analogs
-
35118743
-
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)
|
-0.80 |
-2.43 |
-11.16 |
4 |
6 |
0 |
86 |
238.291 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
-1.24 |
-3.6 |
-53.99 |
4 |
6 |
1 |
84 |
239.299 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
-1.24 |
-1.3 |
-95.41 |
5 |
6 |
2 |
85 |
240.307 |
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)
|
-0.36 |
-0.43 |
-9.54 |
3 |
6 |
0 |
75 |
266.345 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.36 |
1.86 |
-40.47 |
4 |
6 |
1 |
76 |
267.353 |
4 |
↓
|
|
|
Analogs
-
35118446
-
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)
|
-0.73 |
-1.32 |
-9.59 |
3 |
6 |
0 |
75 |
252.318 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.73 |
0.97 |
-40.99 |
4 |
6 |
1 |
76 |
253.326 |
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)
|
0.15 |
0.34 |
-9.12 |
3 |
6 |
0 |
75 |
280.372 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
0.15 |
2.63 |
-40.19 |
4 |
6 |
1 |
76 |
281.38 |
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)
|
1.31 |
6.14 |
-39.38 |
3 |
5 |
1 |
56 |
279.408 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.31 |
3.99 |
-7.45 |
2 |
5 |
0 |
55 |
278.4 |
3 |
↓
|
|
|
Analogs
-
45662043
-
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)
|
0.51 |
3.63 |
-43.58 |
4 |
5 |
1 |
67 |
237.327 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
0.51 |
1.48 |
-9.47 |
3 |
5 |
0 |
65 |
236.319 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
0.06 |
2.43 |
-94.74 |
4 |
5 |
2 |
65 |
238.335 |
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)
|
0.95 |
5.6 |
-39.33 |
3 |
5 |
1 |
56 |
265.381 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
0.95 |
3.45 |
-7.56 |
2 |
5 |
0 |
55 |
264.373 |
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)
|
0.57 |
4.71 |
-39.85 |
3 |
5 |
1 |
56 |
251.354 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
0.57 |
2.56 |
-7.76 |
2 |
5 |
0 |
55 |
250.346 |
2 |
↓
|
|
|
Analogs
-
45662064
-
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)
|
1.45 |
6.37 |
-39.04 |
3 |
5 |
1 |
56 |
279.408 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.45 |
4.23 |
-7.34 |
2 |
5 |
0 |
55 |
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)
|
0.82 |
3.93 |
-20.44 |
1 |
5 |
0 |
56 |
285.294 |
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)
|
1.96 |
7.83 |
-16.61 |
1 |
7 |
0 |
83 |
363.458 |
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)
|
2.40 |
5.35 |
-15.13 |
2 |
8 |
0 |
95 |
392.5 |
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)
|
2.20 |
3.81 |
-12.56 |
2 |
6 |
0 |
68 |
371.279 |
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)
|
1.09 |
3.37 |
-50.77 |
3 |
4 |
1 |
53 |
242.73 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
1.09 |
2.05 |
-7.23 |
2 |
4 |
0 |
48 |
241.722 |
1 |
↓
|
|
|
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)
|
1.09 |
4.17 |
-55.55 |
3 |
4 |
1 |
53 |
242.73 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
1.09 |
2.85 |
-8.89 |
2 |
4 |
0 |
48 |
241.722 |
1 |
↓
|
|
|
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)
|
1.09 |
4.29 |
-52.71 |
3 |
4 |
1 |
53 |
242.73 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
1.09 |
2.93 |
-8.93 |
2 |
4 |
0 |
48 |
241.722 |
1 |
↓
|
|
|
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)
|
0.49 |
2.85 |
-49.11 |
3 |
4 |
1 |
53 |
208.285 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
0.49 |
1.53 |
-7.35 |
2 |
4 |
0 |
48 |
207.277 |
1 |
↓
|
|
|
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)
|
0.49 |
3.65 |
-53.9 |
3 |
4 |
1 |
53 |
208.285 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
0.49 |
2.34 |
-9.18 |
2 |
4 |
0 |
48 |
207.277 |
1 |
↓
|
|
|
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)
|
0.49 |
3.77 |
-51.29 |
3 |
4 |
1 |
53 |
208.285 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
0.49 |
2.41 |
-9.32 |
2 |
4 |
0 |
48 |
207.277 |
1 |
↓
|
|
|
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)
|
0.55 |
4.67 |
-48.7 |
2 |
4 |
1 |
42 |
222.312 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
0.55 |
3.33 |
-7.56 |
1 |
4 |
0 |
37 |
221.304 |
1 |
↓
|
|
|
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)
|
0.55 |
4.58 |
-51.91 |
2 |
4 |
1 |
42 |
222.312 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
0.55 |
3.45 |
-7.39 |
1 |
4 |
0 |
37 |
221.304 |
1 |
↓
|
|
|
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)
|
0.55 |
4.76 |
-47.13 |
2 |
4 |
1 |
42 |
222.312 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
0.55 |
3.4 |
-8.43 |
1 |
4 |
0 |
37 |
221.304 |
1 |
↓
|
|
|
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)
|
1.22 |
3.48 |
-50.67 |
3 |
4 |
1 |
53 |
287.181 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
1.22 |
2.16 |
-7.19 |
2 |
4 |
0 |
48 |
286.173 |
1 |
↓
|
|
|
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)
|
1.22 |
4.28 |
-55.47 |
3 |
4 |
1 |
53 |
287.181 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
1.22 |
2.97 |
-8.82 |
2 |
4 |
0 |
48 |
286.173 |
1 |
↓
|
|
|
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)
|
1.22 |
4.4 |
-52.62 |
3 |
4 |
1 |
53 |
287.181 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
1.22 |
3.03 |
-8.91 |
2 |
4 |
0 |
48 |
286.173 |
1 |
↓
|
|
|
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)
|
1.16 |
4.57 |
-9.9 |
1 |
6 |
0 |
66 |
293.367 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.16 |
6.92 |
-47.12 |
2 |
6 |
1 |
67 |
294.375 |
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)
|
1.67 |
6.08 |
-50.83 |
2 |
4 |
1 |
42 |
315.235 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.67 |
4.77 |
-6.89 |
1 |
4 |
0 |
37 |
314.227 |
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)
|
1.67 |
6.26 |
-46.28 |
2 |
4 |
1 |
42 |
315.235 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.67 |
5.06 |
-5.53 |
1 |
4 |
0 |
37 |
314.227 |
2 |
↓
|
|