|
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)
|
0.42 |
8.82 |
-73.74 |
2 |
7 |
1 |
90 |
342.423 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
0.42 |
7.66 |
-18.78 |
1 |
7 |
0 |
85 |
341.415 |
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)
|
0.42 |
8.82 |
-72.87 |
2 |
7 |
1 |
90 |
342.423 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
0.42 |
7.64 |
-18.52 |
1 |
7 |
0 |
85 |
341.415 |
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)
|
0.58 |
6.79 |
-63.08 |
2 |
7 |
1 |
75 |
333.412 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
0.58 |
5.64 |
-14.1 |
1 |
7 |
0 |
70 |
332.404 |
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)
|
0.58 |
6.79 |
-63.26 |
2 |
7 |
1 |
75 |
333.412 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
0.58 |
5.62 |
-14.79 |
1 |
7 |
0 |
70 |
332.404 |
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)
|
2.35 |
8.74 |
-60.7 |
2 |
5 |
1 |
57 |
319.816 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.35 |
7.58 |
-10.45 |
1 |
5 |
0 |
52 |
318.808 |
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)
|
2.35 |
8.74 |
-61.44 |
2 |
5 |
1 |
57 |
319.816 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.35 |
7.56 |
-11.6 |
1 |
5 |
0 |
52 |
318.808 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(6R)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-
(6R)-N-[[4-(2,2,2-trifluoroethox…
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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)
|
2.03 |
8.07 |
-61.13 |
2 |
5 |
1 |
57 |
327.33 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.03 |
6.91 |
-10.77 |
1 |
5 |
0 |
52 |
326.322 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(6S)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-
(6S)-N-[[4-(2,2,2-trifluoroethox…
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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)
|
2.03 |
8.07 |
-60.78 |
2 |
5 |
1 |
57 |
327.33 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.03 |
6.89 |
-10.97 |
1 |
5 |
0 |
52 |
326.322 |
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)
|
0.59 |
7.07 |
-66.71 |
3 |
7 |
1 |
86 |
330.412 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
0.59 |
5.92 |
-17.5 |
2 |
7 |
0 |
81 |
329.404 |
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 |
7.07 |
-67.46 |
3 |
7 |
1 |
86 |
330.412 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
0.59 |
5.89 |
-18.79 |
2 |
7 |
0 |
81 |
329.404 |
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)
|
0.16 |
6.28 |
-52.16 |
3 |
7 |
1 |
86 |
316.385 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
0.16 |
5.09 |
-16.55 |
2 |
7 |
0 |
81 |
315.377 |
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)
|
0.16 |
6.27 |
-49.6 |
3 |
7 |
1 |
86 |
316.385 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
0.16 |
5.07 |
-14.82 |
2 |
7 |
0 |
81 |
315.377 |
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)
|
1.13 |
9.06 |
-101.02 |
3 |
6 |
2 |
61 |
317.437 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
1.13 |
7.9 |
-40.88 |
2 |
6 |
1 |
56 |
316.429 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
1.13 |
5.44 |
-9.74 |
1 |
6 |
0 |
55 |
315.421 |
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)
|
1.13 |
9.06 |
-101.47 |
3 |
6 |
2 |
61 |
317.437 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
1.13 |
5.42 |
-10.49 |
1 |
6 |
0 |
55 |
315.421 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
1.13 |
6.54 |
-57.58 |
2 |
6 |
1 |
60 |
316.429 |
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)
|
-0.20 |
5.46 |
-73.24 |
4 |
8 |
1 |
109 |
346.411 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
-0.20 |
4.3 |
-21.57 |
3 |
8 |
0 |
104 |
345.403 |
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)
|
-0.20 |
5.46 |
-72.72 |
4 |
8 |
1 |
109 |
346.411 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
-0.20 |
4.28 |
-21.45 |
3 |
8 |
0 |
104 |
345.403 |
8 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
N,N-dimethyl-2-[2-[[[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]methyl]phenoxy
N,N-dimethyl-2-[2-[[[(6R)-5,6,7,…
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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)
|
-0.04 |
8.28 |
-51.82 |
2 |
7 |
1 |
77 |
330.412 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
-0.04 |
7.09 |
-16.66 |
1 |
7 |
0 |
72 |
329.404 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
N,N-dimethyl-2-[2-[[[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]methyl]phenoxy
N,N-dimethyl-2-[2-[[[(6S)-5,6,7,…
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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)
|
-0.04 |
8.27 |
-49.09 |
2 |
7 |
1 |
77 |
330.412 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
-0.04 |
7.06 |
-14.77 |
1 |
7 |
0 |
72 |
329.404 |
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)
|
1.33 |
8.06 |
-11.78 |
1 |
6 |
0 |
63 |
327.432 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.33 |
9 |
-50.41 |
2 |
6 |
1 |
68 |
328.44 |
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)
|
1.33 |
8.02 |
-12.12 |
1 |
6 |
0 |
63 |
327.432 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.33 |
9.11 |
-46.48 |
2 |
6 |
1 |
68 |
328.44 |
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)
|
1.33 |
7.83 |
-14.55 |
1 |
6 |
0 |
63 |
327.432 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.33 |
9 |
-47.26 |
2 |
6 |
1 |
68 |
328.44 |
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)
|
1.33 |
8.2 |
-10.36 |
1 |
6 |
0 |
63 |
327.432 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.33 |
9.09 |
-49.1 |
2 |
6 |
1 |
68 |
328.44 |
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)
|
1.55 |
7.11 |
-14.17 |
1 |
5 |
0 |
67 |
299.353 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.55 |
8.29 |
-64.45 |
2 |
5 |
1 |
71 |
300.361 |
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)
|
1.55 |
7.13 |
-12.32 |
1 |
5 |
0 |
67 |
299.353 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.55 |
8.28 |
-62.92 |
2 |
5 |
1 |
71 |
300.361 |
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)
|
1.55 |
8.31 |
-60.39 |
2 |
5 |
1 |
71 |
300.361 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.55 |
7.12 |
-11.64 |
1 |
5 |
0 |
67 |
299.353 |
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)
|
1.55 |
8.31 |
-60.91 |
2 |
5 |
1 |
71 |
300.361 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.55 |
7.15 |
-11.36 |
1 |
5 |
0 |
67 |
299.353 |
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 |
6.77 |
-52.38 |
3 |
7 |
1 |
86 |
344.439 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
0.82 |
5.56 |
-19.35 |
2 |
7 |
0 |
81 |
343.431 |
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)
|
0.82 |
6.76 |
-49.76 |
3 |
7 |
1 |
86 |
344.439 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
0.82 |
5.58 |
-16.21 |
2 |
7 |
0 |
81 |
343.431 |
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)
|
2.02 |
8.09 |
-55.84 |
2 |
6 |
1 |
66 |
345.467 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
2.02 |
6.91 |
-11.5 |
1 |
6 |
0 |
61 |
344.459 |
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)
|
2.02 |
8.09 |
-55.19 |
2 |
6 |
1 |
66 |
345.467 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
2.02 |
6.93 |
-10.16 |
1 |
6 |
0 |
61 |
344.459 |
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)
|
0.25 |
6.16 |
-52.67 |
3 |
7 |
1 |
86 |
330.412 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
0.25 |
4.95 |
-19.47 |
2 |
7 |
0 |
81 |
329.404 |
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)
|
0.25 |
6.15 |
-50.01 |
3 |
7 |
1 |
86 |
330.412 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
0.25 |
4.97 |
-16.44 |
2 |
7 |
0 |
81 |
329.404 |
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)
|
1.67 |
6.78 |
-14.48 |
2 |
6 |
0 |
72 |
341.459 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.67 |
7.78 |
-48.07 |
3 |
6 |
1 |
76 |
342.467 |
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)
|
1.67 |
6.96 |
-11.53 |
2 |
6 |
0 |
72 |
341.459 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.67 |
7.8 |
-50.27 |
3 |
6 |
1 |
76 |
342.467 |
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)
|
1.67 |
6.91 |
-10.34 |
2 |
6 |
0 |
72 |
341.459 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.67 |
7.79 |
-50.39 |
3 |
6 |
1 |
76 |
342.467 |
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)
|
1.67 |
6.76 |
-12.18 |
2 |
6 |
0 |
72 |
341.459 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.67 |
7.78 |
-48.1 |
3 |
6 |
1 |
76 |
342.467 |
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)
|
0.78 |
3.69 |
-16.1 |
3 |
6 |
0 |
86 |
317.368 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
0.78 |
4.63 |
-56.08 |
4 |
6 |
1 |
90 |
318.376 |
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)
|
0.78 |
3.88 |
-13.36 |
3 |
6 |
0 |
86 |
317.368 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
0.78 |
4.74 |
-55.24 |
4 |
6 |
1 |
90 |
318.376 |
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)
|
0.78 |
3.81 |
-12.32 |
3 |
6 |
0 |
86 |
317.368 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
0.78 |
4.74 |
-55.19 |
4 |
6 |
1 |
90 |
318.376 |
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)
|
0.78 |
3.68 |
-14.12 |
3 |
6 |
0 |
86 |
317.368 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
0.78 |
4.63 |
-56.11 |
4 |
6 |
1 |
90 |
318.376 |
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)
|
0.23 |
6.05 |
-15.84 |
1 |
6 |
0 |
63 |
313.405 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
0.23 |
7.14 |
-48.19 |
2 |
6 |
1 |
68 |
314.413 |
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)
|
0.23 |
6.24 |
-12.79 |
1 |
6 |
0 |
63 |
313.405 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
0.23 |
7.11 |
-48.35 |
2 |
6 |
1 |
68 |
314.413 |
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)
|
0.23 |
6.2 |
-11.49 |
1 |
6 |
0 |
63 |
313.405 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
0.23 |
7.11 |
-47.92 |
2 |
6 |
1 |
68 |
314.413 |
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)
|
0.23 |
6.03 |
-13.51 |
1 |
6 |
0 |
63 |
313.405 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
0.23 |
7.09 |
-48.26 |
2 |
6 |
1 |
68 |
314.413 |
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)
|
1.06 |
5.88 |
-69.27 |
2 |
6 |
1 |
81 |
349.48 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
1.06 |
4.7 |
-17.72 |
1 |
6 |
0 |
77 |
348.472 |
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)
|
1.06 |
5.88 |
-69.31 |
2 |
6 |
1 |
81 |
349.48 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
1.06 |
4.72 |
-17.08 |
1 |
6 |
0 |
77 |
348.472 |
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)
|
0.05 |
8.15 |
-52.4 |
2 |
7 |
1 |
77 |
344.439 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
0.05 |
6.94 |
-19.66 |
1 |
7 |
0 |
72 |
343.431 |
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)
|
0.05 |
8.14 |
-49.59 |
2 |
7 |
1 |
77 |
344.439 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
0.05 |
6.96 |
-16.37 |
1 |
7 |
0 |
72 |
343.431 |
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)
|
0.89 |
7.82 |
-60.23 |
2 |
5 |
1 |
71 |
272.307 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
0.89 |
6.63 |
-11.24 |
1 |
5 |
0 |
67 |
271.299 |
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)
|
0.89 |
7.82 |
-60.81 |
2 |
5 |
1 |
71 |
272.307 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
0.89 |
6.61 |
-12.06 |
1 |
5 |
0 |
67 |
271.299 |
3 |
↓
|
|