|
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)
|
1.49 |
5 |
-9.23 |
1 |
4 |
0 |
55 |
194.234 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
1.49 |
5.43 |
-31.69 |
2 |
4 |
1 |
56 |
195.242 |
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)
|
1.77 |
5.58 |
-24.27 |
5 |
4 |
1 |
71 |
209.317 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.77 |
5.03 |
-6.72 |
4 |
4 |
0 |
70 |
208.309 |
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)
|
2.01 |
5.97 |
-24.41 |
5 |
4 |
1 |
71 |
223.344 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.01 |
5.35 |
-6.55 |
4 |
4 |
0 |
70 |
222.336 |
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)
|
0.70 |
4.09 |
-24.1 |
5 |
4 |
1 |
71 |
181.263 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
0.70 |
3.53 |
-7.12 |
4 |
4 |
0 |
70 |
180.255 |
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)
|
1.27 |
4.81 |
-24.01 |
5 |
4 |
1 |
71 |
195.29 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.27 |
4.26 |
-6.84 |
4 |
4 |
0 |
70 |
194.282 |
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)
|
2.33 |
6.36 |
-24.59 |
5 |
4 |
1 |
71 |
223.344 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.33 |
5.82 |
-6.61 |
4 |
4 |
0 |
70 |
222.336 |
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)
|
1.75 |
5.41 |
-23.65 |
5 |
4 |
1 |
71 |
209.317 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.75 |
4.85 |
-6.33 |
4 |
4 |
0 |
70 |
208.309 |
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)
|
1.42 |
6.04 |
-26.36 |
5 |
4 |
1 |
71 |
241.384 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.42 |
5.49 |
-6.99 |
4 |
4 |
0 |
70 |
240.376 |
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)
|
2.44 |
6.67 |
-23.91 |
5 |
4 |
1 |
71 |
237.371 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.44 |
6.11 |
-5.96 |
4 |
4 |
0 |
70 |
236.363 |
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)
|
3.34 |
7.93 |
-24.83 |
5 |
4 |
1 |
71 |
251.398 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.34 |
7.38 |
-6.54 |
4 |
4 |
0 |
70 |
250.39 |
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)
|
2.10 |
6.13 |
-24.06 |
5 |
4 |
1 |
71 |
223.344 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.10 |
5.59 |
-6.17 |
4 |
4 |
0 |
70 |
222.336 |
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)
|
2.10 |
6.13 |
-24.09 |
5 |
4 |
1 |
71 |
223.344 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.10 |
5.59 |
-6.13 |
4 |
4 |
0 |
70 |
222.336 |
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)
|
2.65 |
6.82 |
-24.16 |
5 |
4 |
1 |
71 |
237.371 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.65 |
6.26 |
-6.21 |
4 |
4 |
0 |
70 |
236.363 |
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)
|
2.65 |
6.88 |
-24.29 |
5 |
4 |
1 |
71 |
237.371 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.65 |
6.36 |
-6.03 |
4 |
4 |
0 |
70 |
236.363 |
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)
|
2.42 |
6.08 |
-23.23 |
5 |
4 |
1 |
71 |
223.344 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.42 |
5.54 |
-6.36 |
4 |
4 |
0 |
70 |
222.336 |
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)
|
2.84 |
7.15 |
-24.7 |
5 |
4 |
1 |
71 |
237.371 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.84 |
6.6 |
-6.57 |
4 |
4 |
0 |
70 |
236.363 |
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)
|
1.21 |
5.56 |
-24.05 |
2 |
3 |
1 |
39 |
195.286 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.21 |
4.59 |
-8.39 |
1 |
3 |
0 |
38 |
194.278 |
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)
|
1.21 |
4.93 |
-27.17 |
2 |
3 |
1 |
39 |
195.286 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.21 |
4.35 |
-6.7 |
1 |
3 |
0 |
38 |
194.278 |
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)
|
1.21 |
4.82 |
-27.41 |
2 |
3 |
1 |
39 |
195.286 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.21 |
4.25 |
-6.26 |
1 |
3 |
0 |
38 |
194.278 |
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)
|
1.21 |
4.81 |
-24.97 |
2 |
3 |
1 |
39 |
195.286 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.21 |
4.83 |
-8.54 |
1 |
3 |
0 |
38 |
194.278 |
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)
|
0.71 |
4.8 |
-24.08 |
2 |
3 |
1 |
39 |
181.259 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
0.71 |
3.83 |
-8.86 |
1 |
3 |
0 |
38 |
180.251 |
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)
|
0.71 |
4.18 |
-27.08 |
2 |
3 |
1 |
39 |
181.259 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
0.71 |
3.6 |
-6.99 |
1 |
3 |
0 |
38 |
180.251 |
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)
|
0.71 |
4.06 |
-27.29 |
2 |
3 |
1 |
39 |
181.259 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
0.71 |
3.49 |
-6.66 |
1 |
3 |
0 |
38 |
180.251 |
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)
|
0.71 |
4.06 |
-24.97 |
2 |
3 |
1 |
39 |
181.259 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
0.71 |
4.09 |
-8.99 |
1 |
3 |
0 |
38 |
180.251 |
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)
|
1.94 |
7.48 |
-25.8 |
1 |
2 |
1 |
19 |
199.705 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.94 |
7.39 |
-7.54 |
0 |
2 |
0 |
18 |
198.697 |
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)
|
1.94 |
8.02 |
-27.94 |
1 |
2 |
1 |
19 |
199.705 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.94 |
7.37 |
-5.56 |
0 |
2 |
0 |
18 |
198.697 |
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)
|
1.94 |
7.9 |
-28.24 |
1 |
2 |
1 |
19 |
199.705 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.94 |
7.33 |
-5.14 |
0 |
2 |
0 |
18 |
198.697 |
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)
|
1.94 |
7.68 |
-26.28 |
1 |
2 |
1 |
19 |
199.705 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.94 |
7.73 |
-7.66 |
0 |
2 |
0 |
18 |
198.697 |
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)
|
2.45 |
8.23 |
-25.86 |
1 |
2 |
1 |
19 |
213.732 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.45 |
8.15 |
-7.09 |
0 |
2 |
0 |
18 |
212.724 |
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)
|
2.45 |
8.78 |
-28.06 |
1 |
2 |
1 |
19 |
213.732 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.45 |
8.12 |
-5.26 |
0 |
2 |
0 |
18 |
212.724 |
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)
|
2.45 |
8.66 |
-28.37 |
1 |
2 |
1 |
19 |
213.732 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.45 |
8.08 |
-4.74 |
0 |
2 |
0 |
18 |
212.724 |
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)
|
2.45 |
8.43 |
-26.29 |
1 |
2 |
1 |
19 |
213.732 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.45 |
8.48 |
-7.28 |
0 |
2 |
0 |
18 |
212.724 |
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)
|
2.08 |
7.54 |
-25.71 |
1 |
2 |
1 |
19 |
244.156 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.08 |
7.52 |
-6.84 |
0 |
2 |
0 |
18 |
243.148 |
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)
|
2.08 |
8.12 |
-27.84 |
1 |
2 |
1 |
19 |
244.156 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.08 |
7.42 |
-5.37 |
0 |
2 |
0 |
18 |
243.148 |
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)
|
2.08 |
8 |
-28.1 |
1 |
2 |
1 |
19 |
244.156 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.08 |
7.43 |
-5.04 |
0 |
2 |
0 |
18 |
243.148 |
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)
|
2.08 |
7.78 |
-26.22 |
1 |
2 |
1 |
19 |
244.156 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.08 |
7.93 |
-6.93 |
0 |
2 |
0 |
18 |
243.148 |
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)
|
2.58 |
8.29 |
-25.76 |
1 |
2 |
1 |
19 |
258.183 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.58 |
8.28 |
-6.46 |
0 |
2 |
0 |
18 |
257.175 |
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)
|
2.58 |
8.88 |
-27.97 |
1 |
2 |
1 |
19 |
258.183 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.58 |
8.17 |
-5.08 |
0 |
2 |
0 |
18 |
257.175 |
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)
|
2.58 |
8.76 |
-28.22 |
1 |
2 |
1 |
19 |
258.183 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.58 |
8.19 |
-4.64 |
0 |
2 |
0 |
18 |
257.175 |
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)
|
2.58 |
8.55 |
-26.21 |
1 |
2 |
1 |
19 |
258.183 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.58 |
8.68 |
-6.53 |
0 |
2 |
0 |
18 |
257.175 |
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)
|
0.72 |
5.47 |
-100.01 |
4 |
3 |
2 |
47 |
195.31 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
0.72 |
5.35 |
-34.35 |
3 |
3 |
1 |
45 |
194.302 |
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)
|
0.72 |
5.52 |
-99.81 |
4 |
3 |
2 |
47 |
195.31 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
0.72 |
4.99 |
-45.38 |
3 |
3 |
1 |
45 |
194.302 |
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)
|
0.72 |
5.43 |
-99.45 |
4 |
3 |
2 |
47 |
195.31 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
0.72 |
4.87 |
-48.58 |
3 |
3 |
1 |
45 |
194.302 |
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)
|
0.72 |
5.51 |
-97.54 |
4 |
3 |
2 |
47 |
195.31 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
0.72 |
5.35 |
-33.84 |
3 |
3 |
1 |
45 |
194.302 |
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)
|
0.22 |
4.71 |
-99.03 |
4 |
3 |
2 |
47 |
181.283 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
0.22 |
4.59 |
-34.37 |
3 |
3 |
1 |
45 |
180.275 |
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)
|
0.22 |
4.77 |
-98.65 |
4 |
3 |
2 |
47 |
181.283 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
0.22 |
4.24 |
-45.62 |
3 |
3 |
1 |
45 |
180.275 |
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)
|
0.22 |
4.67 |
-98.63 |
4 |
3 |
2 |
47 |
181.283 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
0.22 |
4.11 |
-48.62 |
3 |
3 |
1 |
45 |
180.275 |
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)
|
0.22 |
4.76 |
-96.27 |
4 |
3 |
2 |
47 |
181.283 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
0.22 |
4.6 |
-33.81 |
3 |
3 |
1 |
45 |
180.275 |
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)
|
1.63 |
7.37 |
-94.33 |
3 |
3 |
2 |
36 |
209.337 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.63 |
7.22 |
-30.54 |
2 |
3 |
1 |
34 |
208.329 |
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)
|
1.63 |
7.2 |
-93.22 |
3 |
3 |
2 |
36 |
209.337 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.63 |
6.63 |
-42.19 |
2 |
3 |
1 |
34 |
208.329 |
4 |
↓
|
|