|
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 |
5.56 |
-41.29 |
2 |
2 |
1 |
20 |
237.754 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.62 |
6.87 |
-33.66 |
2 |
2 |
1 |
16 |
237.754 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.62 |
4.46 |
-1.77 |
1 |
2 |
0 |
15 |
236.746 |
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 |
5.76 |
-40.84 |
2 |
2 |
1 |
20 |
237.754 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.62 |
6.68 |
-35.28 |
2 |
2 |
1 |
16 |
237.754 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.62 |
4.46 |
-2.08 |
1 |
2 |
0 |
15 |
236.746 |
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)
|
2.59 |
5.75 |
-38.29 |
2 |
2 |
1 |
20 |
237.754 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.59 |
6.86 |
-33 |
2 |
2 |
1 |
16 |
237.754 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.59 |
4.62 |
-2.36 |
1 |
2 |
0 |
15 |
236.746 |
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)
|
2.59 |
5.75 |
-38.3 |
2 |
2 |
1 |
20 |
237.754 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.59 |
6.67 |
-34.19 |
2 |
2 |
1 |
16 |
237.754 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.59 |
4.45 |
-2.26 |
1 |
2 |
0 |
15 |
236.746 |
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)
|
2.57 |
5.49 |
-38.63 |
2 |
2 |
1 |
20 |
237.754 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.57 |
6.92 |
-28.75 |
2 |
2 |
1 |
16 |
237.754 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.57 |
4.49 |
-2.64 |
1 |
2 |
0 |
15 |
236.746 |
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)
|
2.57 |
5.71 |
-38.01 |
2 |
2 |
1 |
20 |
237.754 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.57 |
6.63 |
-30.5 |
2 |
2 |
1 |
16 |
237.754 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.57 |
4.41 |
-3.1 |
1 |
2 |
0 |
15 |
236.746 |
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)
|
2.75 |
5.66 |
-41.42 |
2 |
2 |
1 |
20 |
282.205 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.75 |
6.97 |
-33.78 |
2 |
2 |
1 |
16 |
282.205 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.75 |
4.56 |
-1.76 |
1 |
2 |
0 |
15 |
281.197 |
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)
|
2.75 |
5.86 |
-41.06 |
2 |
2 |
1 |
20 |
282.205 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.75 |
6.78 |
-35.4 |
2 |
2 |
1 |
16 |
282.205 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.75 |
4.56 |
-2.11 |
1 |
2 |
0 |
15 |
281.197 |
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)
|
2.72 |
5.85 |
-38.28 |
2 |
2 |
1 |
20 |
282.205 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.72 |
6.96 |
-33.06 |
2 |
2 |
1 |
16 |
282.205 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.72 |
4.72 |
-2.22 |
1 |
2 |
0 |
15 |
281.197 |
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)
|
2.72 |
5.85 |
-38.27 |
2 |
2 |
1 |
20 |
282.205 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.72 |
6.77 |
-34.27 |
2 |
2 |
1 |
16 |
282.205 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.72 |
4.55 |
-2.18 |
1 |
2 |
0 |
15 |
281.197 |
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)
|
2.70 |
5.56 |
-38.45 |
2 |
2 |
1 |
20 |
282.205 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.70 |
7 |
-28.66 |
2 |
2 |
1 |
16 |
282.205 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.70 |
4.56 |
-2.6 |
1 |
2 |
0 |
15 |
281.197 |
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)
|
2.70 |
5.78 |
-37.97 |
2 |
2 |
1 |
20 |
282.205 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.70 |
6.69 |
-30.47 |
2 |
2 |
1 |
16 |
282.205 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.70 |
4.48 |
-3.05 |
1 |
2 |
0 |
15 |
281.197 |
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)
|
2.10 |
5.1 |
-42.23 |
2 |
2 |
1 |
20 |
221.299 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.10 |
6.42 |
-34.67 |
2 |
2 |
1 |
16 |
221.299 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.10 |
4.01 |
-2.31 |
1 |
2 |
0 |
15 |
220.291 |
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)
|
2.10 |
5.31 |
-41.86 |
2 |
2 |
1 |
20 |
221.299 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.10 |
6.23 |
-36.32 |
2 |
2 |
1 |
16 |
221.299 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.10 |
4.01 |
-2.69 |
1 |
2 |
0 |
15 |
220.291 |
2 |
↓
|
|
|
|
|
|
|
Analogs
-
43970004
-
-
43970006
-
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)
|
2.36 |
5.7 |
-37.1 |
2 |
2 |
1 |
20 |
217.336 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.36 |
7.02 |
-30.74 |
2 |
2 |
1 |
16 |
217.336 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.36 |
4.59 |
-1.95 |
1 |
2 |
0 |
15 |
216.328 |
2 |
↓
|
|
|
Analogs
-
43970004
-
-
43970006
-
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)
|
2.36 |
5.91 |
-36.75 |
2 |
2 |
1 |
20 |
217.336 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.36 |
6.83 |
-32.32 |
2 |
2 |
1 |
16 |
217.336 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.36 |
4.61 |
-2.3 |
1 |
2 |
0 |
15 |
216.328 |
2 |
↓
|
|
|
Analogs
-
39348492
-
-
39348493
-
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)
|
2.34 |
5.6 |
-37.55 |
2 |
2 |
1 |
20 |
217.336 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.34 |
7.03 |
-31.57 |
2 |
2 |
1 |
16 |
217.336 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.34 |
4.59 |
-2.15 |
1 |
2 |
0 |
15 |
216.328 |
2 |
↓
|
|
|
Analogs
-
39348492
-
-
39348493
-
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)
|
2.34 |
5.76 |
-36.96 |
2 |
2 |
1 |
20 |
217.336 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.34 |
6.67 |
-32.94 |
2 |
2 |
1 |
16 |
217.336 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.34 |
4.45 |
-2.29 |
1 |
2 |
0 |
15 |
216.328 |
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 |
5.31 |
-39.17 |
2 |
2 |
1 |
20 |
221.299 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.08 |
6.42 |
-33.98 |
2 |
2 |
1 |
16 |
221.299 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.08 |
4.18 |
-3.04 |
1 |
2 |
0 |
15 |
220.291 |
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 |
5.31 |
-39.14 |
2 |
2 |
1 |
20 |
221.299 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.08 |
6.23 |
-35.13 |
2 |
2 |
1 |
16 |
221.299 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.08 |
4.01 |
-2.9 |
1 |
2 |
0 |
15 |
220.291 |
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)
|
2.05 |
5.17 |
-39.57 |
2 |
2 |
1 |
20 |
221.299 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.05 |
6.59 |
-29.22 |
2 |
2 |
1 |
16 |
221.299 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.05 |
4.17 |
-3.39 |
1 |
2 |
0 |
15 |
220.291 |
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)
|
2.05 |
5.35 |
-39.1 |
2 |
2 |
1 |
20 |
221.299 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.05 |
6.27 |
-31 |
2 |
2 |
1 |
16 |
221.299 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
2.05 |
4.06 |
-4 |
1 |
2 |
0 |
15 |
220.291 |
2 |
↓
|
|