|
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 |
2.41 |
-6.32 |
0 |
3 |
0 |
30 |
169.224 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
0.23 |
4.62 |
-37.06 |
1 |
3 |
1 |
31 |
170.232 |
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)
|
0.95 |
3.9 |
-6.36 |
0 |
3 |
0 |
30 |
197.278 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
0.95 |
6.11 |
-37.24 |
1 |
3 |
1 |
31 |
198.286 |
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)
|
0.95 |
4.2 |
-6.05 |
0 |
3 |
0 |
30 |
197.278 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
0.95 |
6.06 |
-37.06 |
1 |
3 |
1 |
31 |
198.286 |
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)
|
0.95 |
4.19 |
-5.76 |
0 |
3 |
0 |
30 |
197.278 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
0.95 |
6.08 |
-36.82 |
1 |
3 |
1 |
31 |
198.286 |
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)
|
0.59 |
3.16 |
-6.36 |
0 |
3 |
0 |
30 |
183.251 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
0.59 |
5.37 |
-37.15 |
1 |
3 |
1 |
31 |
184.259 |
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)
|
0.59 |
3.16 |
-6.35 |
0 |
3 |
0 |
30 |
183.251 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
0.59 |
5.37 |
-37.11 |
1 |
3 |
1 |
31 |
184.259 |
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)
|
0.56 |
3.01 |
-6.05 |
0 |
3 |
0 |
30 |
183.251 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
0.56 |
5.13 |
-34.12 |
1 |
3 |
1 |
31 |
184.259 |
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)
|
0.56 |
3.01 |
-6.03 |
0 |
3 |
0 |
30 |
183.251 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
0.56 |
5.13 |
-34.09 |
1 |
3 |
1 |
31 |
184.259 |
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)
|
0.92 |
3.59 |
-6.03 |
0 |
3 |
0 |
30 |
197.278 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
0.92 |
5.71 |
-35.17 |
1 |
3 |
1 |
31 |
198.286 |
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)
|
0.92 |
3.74 |
-6.12 |
0 |
3 |
0 |
30 |
197.278 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
0.92 |
5.88 |
-34.13 |
1 |
3 |
1 |
31 |
198.286 |
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)
|
1.09 |
3.99 |
-6.18 |
0 |
3 |
0 |
30 |
197.278 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
1.09 |
6.19 |
-37.76 |
1 |
3 |
1 |
31 |
198.286 |
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)
|
1.09 |
3.99 |
-6.19 |
0 |
3 |
0 |
30 |
197.278 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
1.09 |
6.19 |
-37.73 |
1 |
3 |
1 |
31 |
198.286 |
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)
|
1.04 |
4.08 |
-6.02 |
0 |
3 |
0 |
30 |
197.278 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
1.04 |
5.96 |
-36.91 |
1 |
3 |
1 |
31 |
198.286 |
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)
|
1.09 |
3.69 |
-5.99 |
0 |
3 |
0 |
30 |
197.278 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
1.09 |
5.77 |
-34.1 |
1 |
3 |
1 |
31 |
198.286 |
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)
|
1.09 |
3.71 |
-5.95 |
0 |
3 |
0 |
30 |
197.278 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
1.09 |
5.79 |
-34.11 |
1 |
3 |
1 |
31 |
198.286 |
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)
|
1.46 |
4.72 |
-5.41 |
0 |
3 |
0 |
30 |
211.305 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
1.46 |
6.47 |
-33.71 |
1 |
3 |
1 |
31 |
212.313 |
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)
|
1.46 |
4.45 |
-5.94 |
0 |
3 |
0 |
30 |
211.305 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
1.46 |
6.53 |
-34.05 |
1 |
3 |
1 |
31 |
212.313 |
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)
|
1.46 |
4.44 |
-5.98 |
0 |
3 |
0 |
30 |
211.305 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
1.46 |
6.51 |
-34.08 |
1 |
3 |
1 |
31 |
212.313 |
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)
|
1.46 |
4.73 |
-5.33 |
0 |
3 |
0 |
30 |
211.305 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
1.46 |
6.49 |
-33.77 |
1 |
3 |
1 |
31 |
212.313 |
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)
|
1.04 |
3.38 |
-5.87 |
0 |
3 |
0 |
30 |
197.278 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
1.04 |
5.41 |
-32.37 |
1 |
3 |
1 |
31 |
198.286 |
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)
|
1.40 |
4.79 |
-6.09 |
0 |
3 |
0 |
30 |
211.305 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
1.40 |
6.7 |
-36.93 |
1 |
3 |
1 |
31 |
212.313 |
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)
|
1.40 |
4.79 |
-6.09 |
0 |
3 |
0 |
30 |
211.305 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
1.40 |
6.7 |
-36.99 |
1 |
3 |
1 |
31 |
212.313 |
3 |
↓
|
|