|
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)
|
2.73 |
5.95 |
-6.24 |
1 |
2 |
0 |
36 |
224.373 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
2.73 |
7.21 |
-41.28 |
2 |
2 |
1 |
40 |
225.381 |
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)
|
2.73 |
6.09 |
-6.49 |
1 |
2 |
0 |
36 |
224.373 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
2.73 |
7.19 |
-36.77 |
2 |
2 |
1 |
40 |
225.381 |
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)
|
2.36 |
5.41 |
-6.67 |
2 |
2 |
0 |
50 |
210.346 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
2.36 |
5.7 |
-45.64 |
3 |
2 |
1 |
51 |
211.354 |
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)
|
2.36 |
5.77 |
-6.99 |
2 |
2 |
0 |
50 |
210.346 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
2.36 |
6.04 |
-45.2 |
3 |
2 |
1 |
51 |
211.354 |
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)
|
3.11 |
6.98 |
-5.28 |
1 |
2 |
0 |
36 |
238.4 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
3.11 |
7.94 |
-40.18 |
2 |
2 |
1 |
40 |
239.408 |
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)
|
3.11 |
7.48 |
-3.27 |
1 |
2 |
0 |
36 |
238.4 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
3.11 |
7.99 |
-35.47 |
2 |
2 |
1 |
40 |
239.408 |
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)
|
3.61 |
7.74 |
-5.28 |
1 |
2 |
0 |
36 |
252.427 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
3.61 |
8.7 |
-40.89 |
2 |
2 |
1 |
40 |
253.435 |
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)
|
3.61 |
8.24 |
-3.23 |
1 |
2 |
0 |
36 |
252.427 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
3.61 |
8.75 |
-36.14 |
2 |
2 |
1 |
40 |
253.435 |
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)
|
3.41 |
7.52 |
-4.88 |
1 |
2 |
0 |
36 |
252.427 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
3.41 |
8.22 |
-39.52 |
2 |
2 |
1 |
40 |
253.435 |
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)
|
3.41 |
8.11 |
-3.28 |
1 |
2 |
0 |
36 |
252.427 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
3.41 |
8.27 |
-34.27 |
2 |
2 |
1 |
40 |
253.435 |
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)
|
3.69 |
8.1 |
-3.21 |
1 |
3 |
0 |
38 |
285.453 |
9 |
↓
|
Mid
Mid (pH 6-8)
|
3.69 |
9.16 |
-31 |
2 |
3 |
1 |
43 |
286.461 |
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)
|
3.69 |
8.29 |
-5.22 |
1 |
3 |
0 |
38 |
285.453 |
9 |
↓
|
Mid
Mid (pH 6-8)
|
3.69 |
9.51 |
-34.16 |
2 |
3 |
1 |
43 |
286.461 |
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)
|
2.81 |
6.7 |
-3.61 |
1 |
3 |
0 |
38 |
257.399 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.81 |
7.96 |
-33.19 |
2 |
3 |
1 |
43 |
258.407 |
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)
|
2.81 |
7.49 |
-3.81 |
1 |
3 |
0 |
38 |
257.399 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.81 |
8.46 |
-33.16 |
2 |
3 |
1 |
43 |
258.407 |
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)
|
2.36 |
5.55 |
-34.44 |
4 |
3 |
1 |
60 |
271.45 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
2.36 |
3.29 |
-3.96 |
3 |
3 |
0 |
55 |
270.442 |
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)
|
2.36 |
5.87 |
-36.25 |
4 |
3 |
1 |
60 |
271.45 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
2.36 |
4.8 |
-4.55 |
3 |
3 |
0 |
55 |
270.442 |
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)
|
3.86 |
10.21 |
-29.95 |
2 |
3 |
1 |
43 |
300.488 |
9 |
↓
|
Mid
Mid (pH 6-8)
|
3.86 |
9.44 |
-3.19 |
1 |
3 |
0 |
38 |
299.48 |
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)
|
3.86 |
9.9 |
-31.52 |
2 |
3 |
1 |
43 |
300.488 |
9 |
↓
|
Mid
Mid (pH 6-8)
|
3.86 |
9.08 |
-3.6 |
1 |
3 |
0 |
38 |
299.48 |
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)
|
1.09 |
8.98 |
-25.11 |
2 |
3 |
0 |
57 |
271.426 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
1.09 |
7.85 |
-42.54 |
1 |
3 |
-1 |
52 |
270.418 |
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)
|
1.09 |
9.34 |
-32.63 |
2 |
3 |
0 |
57 |
271.426 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
1.09 |
8.38 |
-47.35 |
1 |
3 |
-1 |
52 |
270.418 |
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)
|
2.56 |
5.5 |
-36.55 |
4 |
3 |
1 |
60 |
271.45 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
2.56 |
4.46 |
-5.52 |
3 |
3 |
0 |
55 |
270.442 |
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)
|
2.56 |
5.9 |
-37.57 |
4 |
3 |
1 |
60 |
271.45 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
2.56 |
4.81 |
-4.91 |
3 |
3 |
0 |
55 |
270.442 |
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)
|
2.06 |
4.74 |
-36 |
4 |
3 |
1 |
60 |
257.423 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
2.06 |
3.7 |
-5.62 |
3 |
3 |
0 |
55 |
256.415 |
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)
|
2.06 |
5.13 |
-36.97 |
4 |
3 |
1 |
60 |
257.423 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
2.06 |
4.05 |
-5.03 |
3 |
3 |
0 |
55 |
256.415 |
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)
|
4.07 |
10.09 |
-30.45 |
2 |
3 |
1 |
43 |
300.488 |
10 |
↓
|
Mid
Mid (pH 6-8)
|
4.07 |
9.02 |
-3.04 |
1 |
3 |
0 |
38 |
299.48 |
10 |
↓
|
|
|
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 |
10.44 |
-33.77 |
2 |
3 |
1 |
43 |
300.488 |
10 |
↓
|
Mid
Mid (pH 6-8)
|
4.07 |
9.22 |
-5.06 |
1 |
3 |
0 |
38 |
299.48 |
10 |
↓
|
|
|
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 |
8.52 |
-3.31 |
1 |
3 |
0 |
38 |
285.453 |
9 |
↓
|
Mid
Mid (pH 6-8)
|
3.56 |
9.77 |
-29.8 |
2 |
3 |
1 |
43 |
286.461 |
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)
|
3.56 |
9.28 |
-3.51 |
1 |
3 |
0 |
38 |
285.453 |
9 |
↓
|
Mid
Mid (pH 6-8)
|
3.56 |
9.73 |
-30.73 |
2 |
3 |
1 |
43 |
286.461 |
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)
|
0.89 |
8.95 |
-25.34 |
2 |
3 |
0 |
57 |
271.426 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
0.89 |
7.78 |
-40.79 |
1 |
3 |
-1 |
52 |
270.418 |
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)
|
0.89 |
8.72 |
-32.4 |
2 |
3 |
0 |
57 |
271.426 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
0.89 |
7.99 |
-45.62 |
1 |
3 |
-1 |
52 |
270.418 |
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)
|
2.81 |
6.94 |
-3.33 |
2 |
3 |
0 |
52 |
257.399 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.81 |
7.24 |
-36.48 |
3 |
3 |
1 |
54 |
258.407 |
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)
|
2.81 |
6.94 |
-3.61 |
2 |
3 |
0 |
52 |
257.399 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.81 |
7.2 |
-36.76 |
3 |
3 |
1 |
54 |
258.407 |
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)
|
3.19 |
7.59 |
-3.45 |
1 |
3 |
0 |
38 |
271.426 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
3.19 |
8.4 |
-30.64 |
2 |
3 |
1 |
43 |
272.434 |
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)
|
3.19 |
8.35 |
-3.67 |
1 |
3 |
0 |
38 |
271.426 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
3.19 |
8.75 |
-33.76 |
2 |
3 |
1 |
43 |
272.434 |
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)
|
0.59 |
8.22 |
-25.26 |
2 |
3 |
0 |
57 |
257.399 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
0.59 |
7.09 |
-42.26 |
1 |
3 |
-1 |
52 |
256.391 |
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)
|
0.59 |
8.58 |
-33.45 |
2 |
3 |
0 |
57 |
257.399 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
0.59 |
7.62 |
-47.08 |
1 |
3 |
-1 |
52 |
256.391 |
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)
|
3.19 |
8.16 |
-3.46 |
1 |
3 |
0 |
38 |
271.426 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
3.19 |
9.35 |
-32.82 |
2 |
3 |
1 |
43 |
272.434 |
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)
|
3.19 |
7.66 |
-3.7 |
1 |
3 |
0 |
38 |
271.426 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
3.19 |
8.89 |
-32.66 |
2 |
3 |
1 |
43 |
272.434 |
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)
|
3.48 |
6.94 |
-2.62 |
1 |
3 |
0 |
38 |
285.453 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
3.48 |
8.98 |
-31.84 |
2 |
3 |
1 |
43 |
286.461 |
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)
|
3.48 |
8.2 |
-3.62 |
1 |
3 |
0 |
38 |
285.453 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
3.48 |
9.28 |
-30.5 |
2 |
3 |
1 |
43 |
286.461 |
8 |
↓
|
|