|
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)
|
1.00 |
5.05 |
-9.98 |
2 |
3 |
0 |
44 |
187.246 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
1.00 |
5.48 |
-24.55 |
3 |
3 |
1 |
45 |
188.254 |
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)
|
1.57 |
5.51 |
-9.75 |
2 |
3 |
0 |
44 |
201.273 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.57 |
6.01 |
-23.22 |
3 |
3 |
1 |
45 |
202.281 |
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 |
6.21 |
-9.69 |
2 |
3 |
0 |
44 |
215.3 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.08 |
6.79 |
-23.25 |
3 |
3 |
1 |
45 |
216.308 |
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)
|
2.06 |
6.03 |
-9.45 |
2 |
3 |
0 |
44 |
215.3 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.06 |
6.61 |
-21.93 |
3 |
3 |
1 |
45 |
216.308 |
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)
|
2.73 |
6.1 |
-9.96 |
2 |
3 |
0 |
44 |
229.327 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.73 |
6.49 |
-21.43 |
3 |
3 |
1 |
45 |
230.335 |
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)
|
1.92 |
5.2 |
-8.63 |
2 |
3 |
0 |
44 |
241.216 |
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)
|
1.52 |
5.4 |
-8.79 |
2 |
3 |
0 |
44 |
187.246 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
1.52 |
5.88 |
-27.67 |
3 |
3 |
1 |
45 |
188.254 |
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)
|
1.52 |
5.73 |
-8.89 |
2 |
3 |
0 |
44 |
187.246 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
1.52 |
6.22 |
-28.27 |
3 |
3 |
1 |
45 |
188.254 |
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)
|
1.52 |
5.74 |
-8.87 |
2 |
3 |
0 |
44 |
187.246 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
1.52 |
6.23 |
-28.26 |
3 |
3 |
1 |
45 |
188.254 |
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)
|
1.52 |
5.39 |
-8.79 |
2 |
3 |
0 |
44 |
187.246 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
1.52 |
5.88 |
-27.66 |
3 |
3 |
1 |
45 |
188.254 |
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)
|
1.61 |
5.61 |
-9.76 |
2 |
3 |
0 |
44 |
201.273 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
1.61 |
6.05 |
-24.59 |
3 |
3 |
1 |
45 |
202.281 |
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)
|
1.61 |
5.71 |
-9.5 |
2 |
3 |
0 |
44 |
201.273 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
1.61 |
6.15 |
-24.16 |
3 |
3 |
1 |
45 |
202.281 |
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)
|
1.61 |
5.61 |
-9.42 |
2 |
3 |
0 |
44 |
201.273 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
1.61 |
6.05 |
-24.05 |
3 |
3 |
1 |
45 |
202.281 |
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)
|
1.61 |
5.53 |
-9.75 |
2 |
3 |
0 |
44 |
201.273 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
1.61 |
5.97 |
-24.44 |
3 |
3 |
1 |
45 |
202.281 |
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)
|
2.18 |
6 |
-9.52 |
2 |
3 |
0 |
44 |
215.3 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.18 |
6.58 |
-23.1 |
3 |
3 |
1 |
45 |
216.308 |
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)
|
2.18 |
6.17 |
-9.27 |
2 |
3 |
0 |
44 |
215.3 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.18 |
6.64 |
-22.84 |
3 |
3 |
1 |
45 |
216.308 |
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)
|
2.18 |
6.21 |
-9.23 |
2 |
3 |
0 |
44 |
215.3 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.18 |
6.54 |
-23.33 |
3 |
3 |
1 |
45 |
216.308 |
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)
|
2.18 |
6.13 |
-9.59 |
2 |
3 |
0 |
44 |
215.3 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.18 |
6.41 |
-23.13 |
3 |
3 |
1 |
45 |
216.308 |
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)
|
2.69 |
6.74 |
-9.28 |
2 |
3 |
0 |
44 |
229.327 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.69 |
7.35 |
-23.15 |
3 |
3 |
1 |
45 |
230.335 |
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)
|
2.69 |
6.89 |
-9.32 |
2 |
3 |
0 |
44 |
229.327 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.69 |
7.42 |
-22.81 |
3 |
3 |
1 |
45 |
230.335 |
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)
|
2.69 |
6.98 |
-9.06 |
2 |
3 |
0 |
44 |
229.327 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.69 |
7.32 |
-23.3 |
3 |
3 |
1 |
45 |
230.335 |
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)
|
2.69 |
6.9 |
-9.3 |
2 |
3 |
0 |
44 |
229.327 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.69 |
7.19 |
-23.1 |
3 |
3 |
1 |
45 |
230.335 |
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)
|
2.67 |
6.58 |
-9.22 |
2 |
3 |
0 |
44 |
229.327 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.67 |
6.98 |
-21.8 |
3 |
3 |
1 |
45 |
230.335 |
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)
|
2.67 |
6.68 |
-9.01 |
2 |
3 |
0 |
44 |
229.327 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.67 |
7.24 |
-21.53 |
3 |
3 |
1 |
45 |
230.335 |
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)
|
2.67 |
6.68 |
-9.01 |
2 |
3 |
0 |
44 |
229.327 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.67 |
7.13 |
-21.86 |
3 |
3 |
1 |
45 |
230.335 |
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)
|
2.67 |
6.58 |
-9.22 |
2 |
3 |
0 |
44 |
229.327 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.67 |
7.17 |
-21.84 |
3 |
3 |
1 |
45 |
230.335 |
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)
|
3.34 |
6.52 |
-9.37 |
2 |
3 |
0 |
44 |
243.354 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
3.34 |
6.91 |
-21.31 |
3 |
3 |
1 |
45 |
244.362 |
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)
|
3.34 |
6.74 |
-9.51 |
2 |
3 |
0 |
44 |
243.354 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
3.34 |
7.14 |
-21.04 |
3 |
3 |
1 |
45 |
244.362 |
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)
|
3.34 |
6.72 |
-9.41 |
2 |
3 |
0 |
44 |
243.354 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
3.34 |
7.13 |
-20.98 |
3 |
3 |
1 |
45 |
244.362 |
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)
|
3.34 |
6.5 |
-9.44 |
2 |
3 |
0 |
44 |
243.354 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
3.34 |
6.93 |
-21.31 |
3 |
3 |
1 |
45 |
244.362 |
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)
|
2.52 |
5.53 |
-8.49 |
2 |
3 |
0 |
44 |
255.243 |
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)
|
2.52 |
5.86 |
-8.39 |
2 |
3 |
0 |
44 |
255.243 |
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)
|
2.52 |
5.82 |
-8.4 |
2 |
3 |
0 |
44 |
255.243 |
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)
|
2.52 |
5.71 |
-8.39 |
2 |
3 |
0 |
44 |
255.243 |
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)
|
1.48 |
5.9 |
-8.51 |
2 |
3 |
0 |
44 |
201.273 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
1.48 |
6.38 |
-27.88 |
3 |
3 |
1 |
45 |
202.281 |
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)
|
1.48 |
5.89 |
-8.54 |
2 |
3 |
0 |
44 |
201.273 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
1.48 |
6.38 |
-27.86 |
3 |
3 |
1 |
45 |
202.281 |
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)
|
1.57 |
6.56 |
-24.47 |
3 |
3 |
1 |
45 |
216.308 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
1.57 |
6.12 |
-9.34 |
2 |
3 |
0 |
44 |
215.3 |
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)
|
1.57 |
6.49 |
-24.29 |
3 |
3 |
1 |
45 |
216.308 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
1.57 |
6.05 |
-9.36 |
2 |
3 |
0 |
44 |
215.3 |
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)
|
2.14 |
7.08 |
-23.01 |
3 |
3 |
1 |
45 |
230.335 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.14 |
6.5 |
-9.08 |
2 |
3 |
0 |
44 |
229.327 |
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)
|
2.14 |
6.9 |
-22.75 |
3 |
3 |
1 |
45 |
230.335 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.14 |
6.65 |
-9.19 |
2 |
3 |
0 |
44 |
229.327 |
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)
|
2.64 |
7.84 |
-22.93 |
3 |
3 |
1 |
45 |
244.362 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.64 |
7.22 |
-8.87 |
2 |
3 |
0 |
44 |
243.354 |
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)
|
2.64 |
7.68 |
-22.68 |
3 |
3 |
1 |
45 |
244.362 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.64 |
7.4 |
-8.92 |
2 |
3 |
0 |
44 |
243.354 |
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)
|
2.62 |
7.67 |
-21.59 |
3 |
3 |
1 |
45 |
244.362 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.62 |
7.08 |
-8.8 |
2 |
3 |
0 |
44 |
243.354 |
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)
|
2.62 |
7.47 |
-21.42 |
3 |
3 |
1 |
45 |
244.362 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.62 |
7.08 |
-8.81 |
2 |
3 |
0 |
44 |
243.354 |
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)
|
3.29 |
7.41 |
-21.04 |
3 |
3 |
1 |
45 |
258.389 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
3.29 |
7.03 |
-9.13 |
2 |
3 |
0 |
44 |
257.381 |
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)
|
3.29 |
7.42 |
-21.03 |
3 |
3 |
1 |
45 |
258.389 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
3.29 |
7.01 |
-9.11 |
2 |
3 |
0 |
44 |
257.381 |
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)
|
2.48 |
6.03 |
-8.32 |
2 |
3 |
0 |
44 |
269.27 |
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)
|
2.48 |
6.39 |
-8.02 |
2 |
3 |
0 |
44 |
269.27 |
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)
|
3.22 |
6.8 |
-44.11 |
3 |
3 |
1 |
45 |
244.362 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.22 |
6.73 |
-7.58 |
2 |
3 |
0 |
44 |
243.354 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.22 |
7.19 |
-97.7 |
4 |
3 |
2 |
47 |
245.37 |
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)
|
3.22 |
6.67 |
-46.12 |
3 |
3 |
1 |
45 |
244.362 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.22 |
6.45 |
-7.89 |
2 |
3 |
0 |
44 |
243.354 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.22 |
7.05 |
-99.54 |
4 |
3 |
2 |
47 |
245.37 |
4 |
↓
|
|