|
|
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)
|
0.06 |
1.6 |
-54.37 |
3 |
6 |
1 |
85 |
276.316 |
4 |
↓
|
|
Hi
High (pH 8-9.5)
|
0.06 |
1.3 |
-11.5 |
2 |
6 |
0 |
83 |
275.308 |
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)
|
0.06 |
1.61 |
-57.38 |
3 |
6 |
1 |
85 |
276.316 |
4 |
↓
|
|
Hi
High (pH 8-9.5)
|
0.06 |
1.31 |
-10.08 |
2 |
6 |
0 |
83 |
275.308 |
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)
|
0.08 |
1.76 |
-54.32 |
3 |
6 |
1 |
85 |
276.316 |
5 |
↓
|
|
Hi
High (pH 8-9.5)
|
0.08 |
1.47 |
-11.35 |
2 |
6 |
0 |
83 |
275.308 |
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)
|
0.08 |
1.78 |
-57.26 |
3 |
6 |
1 |
85 |
276.316 |
5 |
↓
|
|
Hi
High (pH 8-9.5)
|
0.08 |
1.47 |
-9.92 |
2 |
6 |
0 |
83 |
275.308 |
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)
|
-0.42 |
0.99 |
-54.75 |
3 |
6 |
1 |
85 |
262.289 |
4 |
↓
|
|
Hi
High (pH 8-9.5)
|
-0.42 |
0.7 |
-11.84 |
2 |
6 |
0 |
83 |
261.281 |
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)
|
-0.42 |
1.01 |
-57.65 |
3 |
6 |
1 |
85 |
262.289 |
4 |
↓
|
|
Hi
High (pH 8-9.5)
|
-0.42 |
0.7 |
-10.51 |
2 |
6 |
0 |
83 |
261.281 |
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)
|
-0.99 |
0.23 |
-55.46 |
3 |
6 |
1 |
85 |
248.262 |
3 |
↓
|
|
Hi
High (pH 8-9.5)
|
-0.99 |
-0.07 |
-12.6 |
2 |
6 |
0 |
83 |
247.254 |
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)
|
-0.99 |
0.24 |
-58.45 |
3 |
6 |
1 |
85 |
248.262 |
3 |
↓
|
|
Hi
High (pH 8-9.5)
|
-0.99 |
-0.06 |
-11.27 |
2 |
6 |
0 |
83 |
247.254 |
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)
|
-1.22 |
-0.51 |
-55.67 |
3 |
6 |
1 |
85 |
234.235 |
3 |
↓
|
|
Hi
High (pH 8-9.5)
|
-1.22 |
-0.81 |
-13.37 |
2 |
6 |
0 |
83 |
233.227 |
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)
|
-1.22 |
-0.5 |
-59.04 |
3 |
6 |
1 |
85 |
234.235 |
3 |
↓
|
|
Hi
High (pH 8-9.5)
|
-1.22 |
-0.8 |
-11.9 |
2 |
6 |
0 |
83 |
233.227 |
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)
|
2.31 |
3.35 |
-48.51 |
2 |
6 |
1 |
74 |
290.343 |
5 |
↓
|
|
Hi
High (pH 8-9.5)
|
2.31 |
2.1 |
-10.56 |
1 |
6 |
0 |
69 |
289.335 |
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)
|
2.31 |
3.35 |
-48.26 |
2 |
6 |
1 |
74 |
290.343 |
5 |
↓
|
|
Hi
High (pH 8-9.5)
|
2.31 |
2.11 |
-10.07 |
1 |
6 |
0 |
69 |
289.335 |
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)
|
2.33 |
3.52 |
-48.3 |
2 |
6 |
1 |
74 |
290.343 |
6 |
↓
|
|
Hi
High (pH 8-9.5)
|
2.33 |
2.26 |
-10.42 |
1 |
6 |
0 |
69 |
289.335 |
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)
|
2.33 |
3.52 |
-48.19 |
2 |
6 |
1 |
74 |
290.343 |
6 |
↓
|
|
Hi
High (pH 8-9.5)
|
2.33 |
2.27 |
-9.91 |
1 |
6 |
0 |
69 |
289.335 |
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)
|
1.83 |
2.75 |
-48.75 |
2 |
6 |
1 |
74 |
276.316 |
5 |
↓
|
|
Hi
High (pH 8-9.5)
|
1.83 |
1.49 |
-10.89 |
1 |
6 |
0 |
69 |
275.308 |
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)
|
1.83 |
2.75 |
-48.54 |
2 |
6 |
1 |
74 |
276.316 |
5 |
↓
|
|
Hi
High (pH 8-9.5)
|
1.83 |
1.5 |
-10.43 |
1 |
6 |
0 |
69 |
275.308 |
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)
|
1.26 |
1.98 |
-49.46 |
2 |
6 |
1 |
74 |
262.289 |
4 |
↓
|
|
Hi
High (pH 8-9.5)
|
1.26 |
0.73 |
-11.66 |
1 |
6 |
0 |
69 |
261.281 |
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)
|
1.26 |
1.98 |
-49.25 |
2 |
6 |
1 |
74 |
262.289 |
4 |
↓
|
|
Hi
High (pH 8-9.5)
|
1.26 |
0.74 |
-11.19 |
1 |
6 |
0 |
69 |
261.281 |
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 |
1.22 |
-49.99 |
2 |
6 |
1 |
74 |
248.262 |
4 |
↓
|
|
Hi
High (pH 8-9.5)
|
1.04 |
-0.02 |
-12.39 |
1 |
6 |
0 |
69 |
247.254 |
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 |
1.23 |
-49.81 |
2 |
6 |
1 |
74 |
248.262 |
4 |
↓
|
|
Hi
High (pH 8-9.5)
|
1.04 |
-0.02 |
-11.81 |
1 |
6 |
0 |
69 |
247.254 |
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)
|
2.21 |
3.59 |
-47.55 |
2 |
6 |
1 |
74 |
290.343 |
6 |
↓
|
|
Hi
High (pH 8-9.5)
|
2.21 |
2.4 |
-10.72 |
1 |
6 |
0 |
69 |
289.335 |
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)
|
2.21 |
3.59 |
-47.4 |
2 |
6 |
1 |
74 |
290.343 |
6 |
↓
|
|
Hi
High (pH 8-9.5)
|
2.21 |
2.43 |
-10.24 |
1 |
6 |
0 |
69 |
289.335 |
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)
|
1.63 |
2.81 |
-48.2 |
2 |
6 |
1 |
74 |
276.316 |
5 |
↓
|
|
Hi
High (pH 8-9.5)
|
1.63 |
1.65 |
-11.53 |
1 |
6 |
0 |
69 |
275.308 |
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)
|
1.63 |
2.81 |
-48.07 |
2 |
6 |
1 |
74 |
276.316 |
5 |
↓
|
|
Hi
High (pH 8-9.5)
|
1.63 |
1.66 |
-10.94 |
1 |
6 |
0 |
69 |
275.308 |
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)
|
1.41 |
2.06 |
-48.74 |
2 |
6 |
1 |
74 |
262.289 |
5 |
↓
|
|
Hi
High (pH 8-9.5)
|
1.41 |
0.9 |
-12.15 |
1 |
6 |
0 |
69 |
261.281 |
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)
|
1.41 |
2.06 |
-48.59 |
2 |
6 |
1 |
74 |
262.289 |
5 |
↓
|
|
Hi
High (pH 8-9.5)
|
1.41 |
0.92 |
-11.58 |
1 |
6 |
0 |
69 |
261.281 |
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)
|
2.14 |
3.57 |
-48.95 |
2 |
6 |
1 |
74 |
290.343 |
6 |
↓
|
|
Hi
High (pH 8-9.5)
|
2.14 |
2.41 |
-11.37 |
1 |
6 |
0 |
69 |
289.335 |
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)
|
2.14 |
3.56 |
-48.82 |
2 |
6 |
1 |
74 |
290.343 |
6 |
↓
|
|
Hi
High (pH 8-9.5)
|
2.14 |
2.43 |
-10.77 |
1 |
6 |
0 |
69 |
289.335 |
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)
|
1.92 |
2.82 |
-49.46 |
2 |
6 |
1 |
74 |
276.316 |
6 |
↓
|
|
Hi
High (pH 8-9.5)
|
1.92 |
1.66 |
-11.99 |
1 |
6 |
0 |
69 |
275.308 |
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)
|
1.92 |
2.81 |
-49.35 |
2 |
6 |
1 |
74 |
276.316 |
6 |
↓
|
|
Hi
High (pH 8-9.5)
|
1.92 |
1.68 |
-11.47 |
1 |
6 |
0 |
69 |
275.308 |
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)
|
0.70 |
-0.41 |
-14.23 |
1 |
6 |
0 |
78 |
248.238 |
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 |
-0.41 |
-13.05 |
1 |
6 |
0 |
78 |
248.238 |
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)
|
0.48 |
-1.15 |
-14.97 |
1 |
6 |
0 |
78 |
234.211 |
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)
|
0.48 |
-1.15 |
-13.66 |
1 |
6 |
0 |
78 |
234.211 |
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)
|
1.76 |
0.97 |
-13.04 |
1 |
6 |
0 |
78 |
276.292 |
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)
|
1.76 |
0.96 |
-11.93 |
1 |
6 |
0 |
78 |
276.292 |
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)
|
1.78 |
1.13 |
-12.93 |
1 |
6 |
0 |
78 |
276.292 |
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)
|
1.78 |
1.13 |
-11.76 |
1 |
6 |
0 |
78 |
276.292 |
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)
|
1.28 |
0.36 |
-13.42 |
1 |
6 |
0 |
78 |
262.265 |
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)
|
1.28 |
0.36 |
-12.23 |
1 |
6 |
0 |
78 |
262.265 |
4 |
↓
|
|