|
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)
|
1.39 |
7.85 |
-35.04 |
1 |
6 |
1 |
70 |
282.316 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
1.39 |
6.14 |
-13.53 |
0 |
6 |
0 |
69 |
281.308 |
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)
|
1.39 |
7.91 |
-36.4 |
1 |
6 |
1 |
70 |
282.316 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
1.39 |
6.02 |
-13.83 |
0 |
6 |
0 |
69 |
281.308 |
7 |
↓
|
|
|
Analogs
-
45664117
-
-
45684590
-
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)
|
1.16 |
6.34 |
-30.92 |
1 |
4 |
1 |
44 |
210.253 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.16 |
3.86 |
-7.55 |
0 |
4 |
0 |
43 |
209.245 |
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 |
7.16 |
-98.35 |
3 |
3 |
2 |
34 |
224.348 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.75 |
4.85 |
-34.48 |
2 |
3 |
1 |
33 |
223.34 |
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)
|
1.75 |
6.95 |
-98.35 |
3 |
3 |
2 |
34 |
224.348 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.75 |
4.98 |
-36.81 |
2 |
3 |
1 |
33 |
223.34 |
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)
|
2.13 |
8.01 |
-97.72 |
3 |
3 |
2 |
34 |
238.375 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.13 |
5.69 |
-33.19 |
2 |
3 |
1 |
33 |
237.367 |
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)
|
2.13 |
7.81 |
-98.3 |
3 |
3 |
2 |
34 |
238.375 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.13 |
5.84 |
-35.48 |
2 |
3 |
1 |
33 |
237.367 |
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)
|
2.63 |
8.48 |
-99.91 |
3 |
3 |
2 |
34 |
252.402 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
2.63 |
6.49 |
-36.56 |
2 |
3 |
1 |
33 |
251.394 |
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)
|
2.63 |
8.85 |
-99.6 |
3 |
3 |
2 |
34 |
252.402 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
2.63 |
6.53 |
-33.81 |
2 |
3 |
1 |
33 |
251.394 |
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)
|
2.43 |
8.53 |
-96.63 |
3 |
3 |
2 |
34 |
252.402 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.43 |
6.72 |
-35.83 |
2 |
3 |
1 |
33 |
251.394 |
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)
|
2.43 |
8.33 |
-97.46 |
3 |
3 |
2 |
34 |
252.402 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.43 |
6.21 |
-33.96 |
2 |
3 |
1 |
33 |
251.394 |
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)
|
1.38 |
5.31 |
-105.16 |
4 |
3 |
2 |
45 |
210.321 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.38 |
3.12 |
-39.47 |
3 |
3 |
1 |
44 |
209.313 |
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)
|
1.38 |
5.08 |
-104.52 |
4 |
3 |
2 |
45 |
210.321 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.38 |
3.14 |
-42.39 |
3 |
3 |
1 |
44 |
209.313 |
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)
|
1.60 |
5.91 |
-89.68 |
4 |
3 |
2 |
45 |
224.348 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.60 |
3.92 |
-43.31 |
3 |
3 |
1 |
44 |
223.34 |
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)
|
1.60 |
5.92 |
-92.42 |
4 |
3 |
2 |
45 |
224.348 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.60 |
3.98 |
-43.08 |
3 |
3 |
1 |
44 |
223.34 |
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)
|
1.98 |
7.78 |
-84.89 |
3 |
3 |
2 |
34 |
238.375 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.98 |
5.79 |
-37.81 |
2 |
3 |
1 |
33 |
237.367 |
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)
|
1.98 |
7.8 |
-87.55 |
3 |
3 |
2 |
34 |
238.375 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.98 |
5.85 |
-37.6 |
2 |
3 |
1 |
33 |
237.367 |
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)
|
2.35 |
8.64 |
-84.7 |
3 |
3 |
2 |
34 |
252.402 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.35 |
6.65 |
-36.87 |
2 |
3 |
1 |
33 |
251.394 |
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 |
8.66 |
-87.14 |
3 |
3 |
2 |
34 |
252.402 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.35 |
6.71 |
-36.67 |
2 |
3 |
1 |
33 |
251.394 |
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)
|
2.85 |
9.33 |
-88.19 |
3 |
3 |
2 |
34 |
266.429 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
2.85 |
7.28 |
-37.75 |
2 |
3 |
1 |
33 |
265.421 |
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)
|
2.85 |
9.43 |
-86.73 |
3 |
3 |
2 |
34 |
266.429 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
2.85 |
7.49 |
-37.43 |
2 |
3 |
1 |
33 |
265.421 |
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)
|
2.65 |
9.16 |
-83.45 |
3 |
3 |
2 |
34 |
266.429 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.65 |
7.16 |
-35.39 |
2 |
3 |
1 |
33 |
265.421 |
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)
|
2.65 |
9.18 |
-85.98 |
3 |
3 |
2 |
34 |
266.429 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.65 |
7.23 |
-35.18 |
2 |
3 |
1 |
33 |
265.421 |
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)
|
3.16 |
9.58 |
-82.56 |
3 |
3 |
2 |
34 |
280.456 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.16 |
7.59 |
-33.43 |
2 |
3 |
1 |
33 |
279.448 |
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)
|
3.16 |
9.59 |
-85.24 |
3 |
3 |
2 |
34 |
280.456 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.16 |
7.65 |
-33.16 |
2 |
3 |
1 |
33 |
279.448 |
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)
|
3.10 |
10.09 |
-86.52 |
3 |
3 |
2 |
34 |
280.456 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
3.10 |
8.09 |
-37.71 |
2 |
3 |
1 |
33 |
279.448 |
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)
|
3.10 |
10.1 |
-89.15 |
3 |
3 |
2 |
34 |
280.456 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
3.10 |
8.16 |
-37.44 |
2 |
3 |
1 |
33 |
279.448 |
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)
|
2.88 |
9.46 |
-100.4 |
3 |
3 |
2 |
34 |
266.429 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
2.88 |
7.13 |
-33.5 |
2 |
3 |
1 |
33 |
265.421 |
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)
|
2.88 |
9.26 |
-101.16 |
3 |
3 |
2 |
34 |
266.429 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
2.88 |
7.28 |
-35.89 |
2 |
3 |
1 |
33 |
265.421 |
7 |
↓
|
|
|
Analogs
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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)
|
2.94 |
8.8 |
-93.37 |
3 |
3 |
2 |
34 |
266.429 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.94 |
7.14 |
-34.1 |
2 |
3 |
1 |
33 |
265.421 |
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)
|
2.94 |
8.61 |
-94.76 |
3 |
3 |
2 |
34 |
266.429 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.94 |
6.63 |
-32.24 |
2 |
3 |
1 |
33 |
265.421 |
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)
|
1.22 |
6.55 |
-100.42 |
3 |
3 |
2 |
34 |
210.321 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.22 |
4.06 |
-34.69 |
2 |
3 |
1 |
33 |
209.313 |
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)
|
1.22 |
6.15 |
-102.06 |
3 |
3 |
2 |
34 |
210.321 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.22 |
3.57 |
-34.49 |
2 |
3 |
1 |
33 |
209.313 |
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)
|
1.59 |
7 |
-101.81 |
3 |
3 |
2 |
34 |
224.348 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.59 |
5 |
-33.19 |
2 |
3 |
1 |
33 |
223.34 |
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)
|
1.59 |
7.28 |
-101 |
3 |
3 |
2 |
34 |
224.348 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.59 |
4.98 |
-33.61 |
2 |
3 |
1 |
33 |
223.34 |
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)
|
2.10 |
7.77 |
-103.8 |
3 |
3 |
2 |
34 |
238.375 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.10 |
5.76 |
-33.8 |
2 |
3 |
1 |
33 |
237.367 |
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 |
8.04 |
-102.91 |
3 |
3 |
2 |
34 |
238.375 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.10 |
5.74 |
-34.22 |
2 |
3 |
1 |
33 |
237.367 |
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)
|
1.89 |
7.9 |
-97.87 |
3 |
3 |
2 |
34 |
238.375 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.89 |
5.79 |
-31.19 |
2 |
3 |
1 |
33 |
237.367 |
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)
|
1.89 |
7.53 |
-99.54 |
3 |
3 |
2 |
34 |
238.375 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.89 |
4.97 |
-31.87 |
2 |
3 |
1 |
33 |
237.367 |
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)
|
0.84 |
4.66 |
-106.72 |
4 |
3 |
2 |
45 |
196.294 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.84 |
2.18 |
-39.83 |
3 |
3 |
1 |
44 |
195.286 |
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)
|
0.84 |
4.27 |
-108.53 |
4 |
3 |
2 |
45 |
196.294 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.84 |
1.7 |
-39.74 |
3 |
3 |
1 |
44 |
195.286 |
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)
|
1.06 |
5.33 |
-92.46 |
4 |
3 |
2 |
45 |
210.321 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.06 |
3.04 |
-43.26 |
3 |
3 |
1 |
44 |
209.313 |
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)
|
1.06 |
5.27 |
-89.99 |
4 |
3 |
2 |
45 |
210.321 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.06 |
3.15 |
-43.05 |
3 |
3 |
1 |
44 |
209.313 |
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)
|
1.44 |
7.2 |
-87.61 |
3 |
3 |
2 |
34 |
224.348 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.44 |
4.92 |
-37.72 |
2 |
3 |
1 |
33 |
223.34 |
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)
|
1.44 |
7.14 |
-85.28 |
3 |
3 |
2 |
34 |
224.348 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.44 |
5.02 |
-37.5 |
2 |
3 |
1 |
33 |
223.34 |
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)
|
1.82 |
8.05 |
-87.26 |
3 |
3 |
2 |
34 |
238.375 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.82 |
5.75 |
-36.79 |
2 |
3 |
1 |
33 |
237.367 |
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)
|
1.82 |
7.91 |
-85.16 |
3 |
3 |
2 |
34 |
238.375 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.82 |
5.84 |
-36.71 |
2 |
3 |
1 |
33 |
237.367 |
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)
|
2.32 |
8.8 |
-88.78 |
3 |
3 |
2 |
34 |
252.402 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.32 |
6.51 |
-37.63 |
2 |
3 |
1 |
33 |
251.394 |
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)
|
2.32 |
8.66 |
-86.62 |
3 |
3 |
2 |
34 |
252.402 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.32 |
6.59 |
-37.48 |
2 |
3 |
1 |
33 |
251.394 |
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)
|
2.11 |
8.2 |
-84.35 |
3 |
3 |
2 |
34 |
252.402 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.11 |
5.85 |
-34.92 |
2 |
3 |
1 |
33 |
251.394 |
5 |
↓
|
|