|
Analogs
-
44651866
-
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)
|
-0.18 |
1.04 |
-51.37 |
4 |
4 |
1 |
69 |
175.215 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
-0.18 |
0.65 |
-10.05 |
3 |
4 |
0 |
68 |
174.207 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
-0.18 |
0.65 |
-8.73 |
3 |
4 |
0 |
68 |
174.207 |
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)
|
-1.50 |
1.81 |
-52.05 |
4 |
4 |
1 |
69 |
189.242 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
-1.50 |
1.49 |
-8.36 |
3 |
4 |
0 |
68 |
188.234 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
-1.50 |
1.47 |
-7.24 |
3 |
4 |
0 |
68 |
188.234 |
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)
|
-1.50 |
1.54 |
-46.74 |
4 |
4 |
1 |
69 |
189.242 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
-1.50 |
1.23 |
-8.49 |
3 |
4 |
0 |
68 |
188.234 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
-1.50 |
1.23 |
-6.8 |
3 |
4 |
0 |
68 |
188.234 |
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)
|
-1.00 |
2.64 |
-51.15 |
4 |
4 |
1 |
69 |
203.269 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
-1.00 |
2.3 |
-7.91 |
3 |
4 |
0 |
68 |
202.261 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
-1.00 |
3.01 |
-119.52 |
5 |
4 |
2 |
70 |
204.277 |
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)
|
-1.00 |
2.36 |
-45.66 |
4 |
4 |
1 |
69 |
203.269 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
-1.00 |
2.06 |
-7.58 |
3 |
4 |
0 |
68 |
202.261 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
-1.00 |
3 |
-117.46 |
5 |
4 |
2 |
70 |
204.277 |
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)
|
-0.44 |
3.4 |
-52.43 |
4 |
4 |
1 |
69 |
217.296 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
-0.44 |
3.06 |
-7.81 |
3 |
4 |
0 |
68 |
216.288 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.44 |
3.78 |
-122.37 |
5 |
4 |
2 |
70 |
218.304 |
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)
|
-0.44 |
3.12 |
-46.93 |
4 |
4 |
1 |
69 |
217.296 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
-0.44 |
2.84 |
-7.43 |
3 |
4 |
0 |
68 |
216.288 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.44 |
3.76 |
-120.28 |
5 |
4 |
2 |
70 |
218.304 |
4 |
↓
|
|
|
Analogs
-
13607124
-
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)
|
-0.11 |
2.54 |
-48.96 |
4 |
4 |
1 |
69 |
203.269 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
-0.11 |
3 |
-103.14 |
5 |
4 |
2 |
70 |
204.277 |
4 |
↓
|
|
|
Analogs
-
13607124
-
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)
|
-0.38 |
1.77 |
-50.51 |
4 |
4 |
1 |
69 |
189.242 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.38 |
2.22 |
-112.17 |
5 |
4 |
2 |
70 |
190.25 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.38 |
2.19 |
-111.91 |
5 |
4 |
2 |
70 |
190.25 |
3 |
↓
|
|
|
Analogs
-
13607124
-
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 |
4.56 |
-91.49 |
5 |
4 |
2 |
70 |
232.331 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
0.66 |
4.11 |
-47.56 |
4 |
4 |
1 |
69 |
231.323 |
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)
|
-0.22 |
3.93 |
-52.66 |
4 |
4 |
1 |
69 |
231.323 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
-0.22 |
3.59 |
-7.72 |
3 |
4 |
0 |
68 |
230.315 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.22 |
4.23 |
-123.88 |
5 |
4 |
2 |
70 |
232.331 |
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)
|
-0.22 |
3.61 |
-46.84 |
4 |
4 |
1 |
69 |
231.323 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
-0.22 |
3.33 |
-7.33 |
3 |
4 |
0 |
68 |
230.315 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.22 |
4.25 |
-121.28 |
5 |
4 |
2 |
70 |
232.331 |
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)
|
-0.75 |
2.99 |
-50.82 |
4 |
4 |
1 |
69 |
217.296 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
-0.75 |
2.67 |
-8.08 |
3 |
4 |
0 |
68 |
216.288 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.75 |
3.59 |
-118.79 |
5 |
4 |
2 |
70 |
218.304 |
3 |
↓
|
|
|
Analogs
-
36872534
-
-
36872535
-
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)
|
-0.75 |
2.6 |
-46.07 |
4 |
4 |
1 |
69 |
217.296 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
-0.75 |
2.29 |
-8.02 |
3 |
4 |
0 |
68 |
216.288 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.75 |
3.47 |
-117.62 |
5 |
4 |
2 |
70 |
218.304 |
3 |
↓
|
|
|
Analogs
-
44651866
-
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)
|
0.19 |
2.92 |
-44.16 |
3 |
4 |
1 |
58 |
189.242 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.19 |
1.49 |
-8.04 |
2 |
4 |
0 |
54 |
188.234 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.19 |
1.49 |
-7.13 |
2 |
4 |
0 |
54 |
188.234 |
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)
|
-0.25 |
3.61 |
-52.17 |
4 |
4 |
1 |
69 |
231.323 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
-0.25 |
3.27 |
-7.66 |
3 |
4 |
0 |
68 |
230.315 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.25 |
4.22 |
-121.51 |
5 |
4 |
2 |
70 |
232.331 |
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)
|
-0.25 |
4.33 |
-52.42 |
4 |
4 |
1 |
69 |
231.323 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
-0.25 |
3.98 |
-7.13 |
3 |
4 |
0 |
68 |
230.315 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.25 |
4.1 |
-122.56 |
5 |
4 |
2 |
70 |
232.331 |
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)
|
-0.25 |
3.25 |
-47.13 |
4 |
4 |
1 |
69 |
231.323 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
-0.25 |
2.98 |
-7.31 |
3 |
4 |
0 |
68 |
230.315 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.25 |
4.09 |
-120.2 |
5 |
4 |
2 |
70 |
232.331 |
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)
|
-0.25 |
4.13 |
-46.66 |
4 |
4 |
1 |
69 |
231.323 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
-0.25 |
3.81 |
-6.85 |
3 |
4 |
0 |
68 |
230.315 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.25 |
4.23 |
-119.63 |
5 |
4 |
2 |
70 |
232.331 |
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 |
0.19 |
-73.2 |
4 |
6 |
1 |
103 |
281.361 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
-2.21 |
-0.1 |
-20.26 |
3 |
6 |
0 |
102 |
280.353 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
-2.21 |
0.28 |
-47.62 |
4 |
6 |
1 |
103 |
281.361 |
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)
|
-2.21 |
-0.09 |
-67.82 |
4 |
6 |
1 |
103 |
281.361 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
-2.21 |
-0.42 |
-21.79 |
3 |
6 |
0 |
102 |
280.353 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
-2.21 |
0.23 |
-48.23 |
4 |
6 |
1 |
103 |
281.361 |
5 |
↓
|
|
|
Analogs
-
13607124
-
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)
|
1.17 |
5.34 |
-88.35 |
5 |
4 |
2 |
70 |
246.358 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
1.17 |
4.89 |
-47.46 |
4 |
4 |
1 |
69 |
245.35 |
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)
|
0.29 |
3.27 |
-51.3 |
4 |
4 |
1 |
69 |
217.296 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
0.29 |
3.72 |
-108.74 |
5 |
4 |
2 |
70 |
218.304 |
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)
|
0.29 |
3.27 |
-48.96 |
4 |
4 |
1 |
69 |
217.296 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
0.29 |
3.72 |
-107.25 |
5 |
4 |
2 |
70 |
218.304 |
4 |
↓
|
|