|
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 |
4.71 |
-43.07 |
2 |
2 |
1 |
29 |
177.271 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
0.56 |
5.15 |
-87.73 |
3 |
2 |
2 |
31 |
178.279 |
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)
|
0.58 |
3.91 |
-38.64 |
2 |
3 |
1 |
38 |
207.297 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
0.58 |
1.53 |
-5.56 |
1 |
3 |
0 |
36 |
206.289 |
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)
|
0.96 |
4.57 |
-37.41 |
2 |
3 |
1 |
38 |
221.324 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.96 |
2.33 |
-5.4 |
1 |
3 |
0 |
36 |
220.316 |
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)
|
1.46 |
5.31 |
-38.13 |
2 |
3 |
1 |
38 |
235.351 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.46 |
3.09 |
-5.31 |
1 |
3 |
0 |
36 |
234.343 |
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)
|
1.25 |
5.09 |
-35.93 |
2 |
3 |
1 |
38 |
235.351 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.25 |
2.9 |
-5.3 |
1 |
3 |
0 |
36 |
234.343 |
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)
|
-0.01 |
1.68 |
-43.2 |
3 |
3 |
1 |
50 |
193.27 |
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)
|
1.13 |
4.25 |
-43.31 |
2 |
2 |
1 |
29 |
177.271 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
1.13 |
4.7 |
-86.63 |
3 |
2 |
2 |
31 |
178.279 |
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)
|
0.30 |
2.45 |
-39.24 |
4 |
4 |
1 |
64 |
208.285 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
0.30 |
0.07 |
-4.71 |
3 |
4 |
0 |
62 |
207.277 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
0.30 |
2.93 |
-84.64 |
5 |
4 |
2 |
65 |
209.293 |
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)
|
-0.06 |
2.04 |
-83.34 |
5 |
4 |
2 |
65 |
209.293 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
-0.06 |
-0.33 |
-31.86 |
4 |
4 |
1 |
64 |
208.285 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
-0.06 |
1.57 |
-40.72 |
4 |
4 |
1 |
64 |
208.285 |
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)
|
0.68 |
3.11 |
-37.93 |
4 |
4 |
1 |
64 |
222.312 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.68 |
0.88 |
-4.56 |
3 |
4 |
0 |
62 |
221.304 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
0.68 |
3.59 |
-84.11 |
5 |
4 |
2 |
65 |
223.32 |
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)
|
0.32 |
2.7 |
-82.84 |
5 |
4 |
2 |
65 |
223.32 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.32 |
0.48 |
-31.69 |
4 |
4 |
1 |
64 |
222.312 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.32 |
2.23 |
-39.39 |
4 |
4 |
1 |
64 |
222.312 |
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)
|
-0.29 |
0.23 |
-44.15 |
5 |
4 |
1 |
76 |
194.258 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.29 |
0.7 |
-88.84 |
6 |
4 |
2 |
77 |
195.266 |
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)
|
-0.66 |
-0.19 |
-87.32 |
6 |
4 |
2 |
77 |
195.266 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
-0.66 |
-0.64 |
-45.63 |
5 |
4 |
1 |
76 |
194.258 |
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)
|
0.68 |
3.18 |
-40.69 |
4 |
4 |
1 |
64 |
222.312 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
0.68 |
0.78 |
-4.25 |
3 |
4 |
0 |
62 |
221.304 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
0.68 |
3.64 |
-80.53 |
5 |
4 |
2 |
65 |
223.32 |
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)
|
0.08 |
0.93 |
-48.43 |
5 |
4 |
1 |
76 |
208.285 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
0.08 |
1.37 |
-86.21 |
6 |
4 |
2 |
77 |
209.293 |
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)
|
0.73 |
3.1 |
-39.39 |
4 |
4 |
1 |
64 |
222.312 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
0.73 |
0.71 |
-4.58 |
3 |
4 |
0 |
62 |
221.304 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
0.73 |
3.57 |
-84.57 |
5 |
4 |
2 |
65 |
223.32 |
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)
|
0.14 |
0.86 |
-44.22 |
5 |
4 |
1 |
76 |
208.285 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
0.14 |
1.34 |
-88.78 |
6 |
4 |
2 |
77 |
209.293 |
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)
|
1.12 |
2.94 |
-40.68 |
4 |
4 |
1 |
64 |
242.73 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
1.12 |
0.56 |
-3.8 |
3 |
4 |
0 |
62 |
241.722 |
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)
|
0.53 |
0.72 |
-45.8 |
5 |
4 |
1 |
76 |
228.703 |
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)
|
1.18 |
3.86 |
-38.67 |
4 |
4 |
1 |
64 |
236.339 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
1.18 |
1.63 |
-4.42 |
3 |
4 |
0 |
62 |
235.331 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
1.18 |
4.33 |
-85.51 |
5 |
4 |
2 |
65 |
237.347 |
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)
|
0.82 |
3.44 |
-84.18 |
5 |
4 |
2 |
65 |
237.347 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.82 |
2.98 |
-40.03 |
4 |
4 |
1 |
64 |
236.339 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.82 |
1.23 |
-31.64 |
4 |
4 |
1 |
64 |
236.339 |
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)
|
0.97 |
3.64 |
-36.29 |
4 |
4 |
1 |
64 |
236.339 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.97 |
1.43 |
-4.43 |
3 |
4 |
0 |
62 |
235.331 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
0.97 |
4.11 |
-83.21 |
5 |
4 |
2 |
65 |
237.347 |
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)
|
0.61 |
3.23 |
-81.97 |
5 |
4 |
2 |
65 |
237.347 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.61 |
1.04 |
-31.58 |
4 |
4 |
1 |
64 |
236.339 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
0.61 |
2.76 |
-37.65 |
4 |
4 |
1 |
64 |
236.339 |
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)
|
0.84 |
3.36 |
-40.58 |
2 |
3 |
1 |
38 |
211.26 |
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)
|
1.22 |
4.02 |
-39.37 |
2 |
3 |
1 |
38 |
225.287 |
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)
|
1.72 |
4.77 |
-40.16 |
2 |
3 |
1 |
38 |
239.314 |
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)
|
1.51 |
4.55 |
-37.94 |
2 |
3 |
1 |
38 |
239.314 |
2 |
↓
|
|