|
Analogs
-
34485594
-
Draw
Identity
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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)
|
1.81 |
1.57 |
-7.08 |
0 |
5 |
0 |
57 |
253.689 |
3 |
↓
|
|
|
Analogs
-
32237759
-
Draw
Identity
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70%
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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 |
-1.5 |
-11.95 |
0 |
3 |
0 |
57 |
250.106 |
2 |
↓
|
|
|
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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)
|
0.07 |
1.55 |
-6.13 |
1 |
5 |
0 |
59 |
184.195 |
4 |
↓
|
|
|
Analogs
-
39233921
-
-
39281269
-
Draw
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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)
|
3.85 |
2.24 |
-8.41 |
0 |
2 |
0 |
33 |
276.133 |
2 |
↓
|
|
|
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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)
|
4.08 |
8.07 |
-9.32 |
0 |
3 |
0 |
39 |
350.237 |
3 |
↓
|
|
|
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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)
|
1.09 |
2.63 |
-9.96 |
1 |
4 |
0 |
59 |
164.164 |
0 |
↓
|
|
|
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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)
|
3.18 |
1.35 |
-7.26 |
0 |
1 |
0 |
17 |
229.106 |
2 |
↓
|
|
|
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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)
|
3.18 |
1.42 |
-7.9 |
0 |
1 |
0 |
17 |
229.106 |
2 |
↓
|
|
|
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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)
|
1.74 |
-5.72 |
-12.04 |
3 |
4 |
0 |
60 |
271.345 |
2 |
↓
|
|
|
Analogs
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34425901
-
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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)
|
2.09 |
-1.19 |
-5.66 |
1 |
2 |
0 |
29 |
178.231 |
1 |
↓
|
|
|
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|
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)
|
2.29 |
0.16 |
-9.68 |
0 |
5 |
0 |
59 |
310.419 |
4 |
↓
|
|
|
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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)
|
1.84 |
2.36 |
-3.31 |
0 |
3 |
0 |
33 |
174.203 |
1 |
↓
|
|
|
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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)
|
2.41 |
0.21 |
-7.9 |
0 |
3 |
0 |
30 |
202.044 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
2.41 |
0.39 |
-32.52 |
1 |
3 |
1 |
31 |
203.052 |
1 |
↓
|
|
|
Analogs
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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)
|
3.12 |
-6.12 |
-16.99 |
1 |
7 |
0 |
94 |
386.458 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.12 |
-5.56 |
-55.05 |
0 |
7 |
-1 |
96 |
385.45 |
4 |
↓
|
|
|
|
|
Analogs
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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)
|
-2.12 |
-0.98 |
-45.07 |
4 |
5 |
1 |
63 |
173.24 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
-2.12 |
-3.36 |
-10.41 |
3 |
5 |
0 |
62 |
172.232 |
1 |
↓
|
|
|
Analogs
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42784466
-
Draw
Identity
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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)
|
2.02 |
0.88 |
-52.48 |
0 |
3 |
-1 |
45 |
192.219 |
2 |
↓
|
|
|
Analogs
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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)
|
1.80 |
4.76 |
-48.57 |
0 |
3 |
-1 |
45 |
180.208 |
1 |
↓
|
|
|
Analogs
-
4426819
-
-
4426820
-
Draw
Identity
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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 |
3.72 |
-11.73 |
2 |
8 |
0 |
95 |
350.371 |
8 |
↓
|
Lo
Low (pH 4.5-6)
|
1.46 |
1.78 |
-40.56 |
3 |
8 |
1 |
100 |
351.379 |
8 |
↓
|
|
|
Analogs
-
4426819
-
-
4426820
-
Draw
Identity
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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 |
3.68 |
-13.1 |
2 |
8 |
0 |
95 |
350.371 |
8 |
↓
|
Lo
Low (pH 4.5-6)
|
1.46 |
1.24 |
-37.2 |
3 |
8 |
1 |
100 |
351.379 |
8 |
↓
|
|
|
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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 |
4.06 |
-14.12 |
3 |
4 |
0 |
74 |
238.703 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.70 |
4.29 |
-36.23 |
2 |
4 |
-1 |
72 |
237.695 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.70 |
4.24 |
-36.92 |
2 |
4 |
-1 |
72 |
237.695 |
3 |
↓
|
|
|
Analogs
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34956906
-
Draw
Identity
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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)
|
3.07 |
1.18 |
-10.17 |
1 |
2 |
0 |
28 |
208.211 |
2 |
↓
|
|
|
Analogs
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Identity
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|
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)
|
2.20 |
7.26 |
-10.52 |
2 |
7 |
0 |
91 |
324.388 |
4 |
↓
|
|
|
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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)
|
1.01 |
1.24 |
-15.27 |
2 |
5 |
0 |
75 |
268.338 |
3 |
↓
|
|
|
Analogs
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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)
|
1.01 |
0.84 |
-12.78 |
2 |
5 |
0 |
75 |
268.338 |
3 |
↓
|
|
|
Analogs
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12367520
-
Draw
Identity
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And 3 More
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)
|
3.25 |
1.34 |
-8.75 |
0 |
2 |
0 |
20 |
245.347 |
3 |
↓
|
|
|
Analogs
Draw
Identity
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|
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)
|
2.89 |
3.99 |
-10.44 |
1 |
4 |
0 |
55 |
263.727 |
2 |
↓
|
|
|
Analogs
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Identity
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|
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)
|
2.89 |
-2.15 |
-10.22 |
1 |
4 |
0 |
55 |
263.727 |
2 |
↓
|
|
|
Analogs
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Identity
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And 3 More
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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)
|
4.00 |
7.52 |
-4.45 |
1 |
3 |
0 |
36 |
294.398 |
2 |
↓
|
|
|
Analogs
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Identity
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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)
|
4.00 |
7.47 |
-4.2 |
1 |
3 |
0 |
36 |
294.398 |
2 |
↓
|
|
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Type
pH range
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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)
|
1.11 |
5.07 |
-9.03 |
0 |
3 |
0 |
33 |
213.283 |
2 |
↓
|
|
|
|
|
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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)
|
2.53 |
8.48 |
-7.63 |
3 |
6 |
0 |
86 |
279.731 |
5 |
↓
|
|
|
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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)
|
2.04 |
1.86 |
-5.98 |
2 |
3 |
0 |
44 |
231.295 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.04 |
4.32 |
-42.12 |
3 |
3 |
1 |
45 |
232.303 |
2 |
↓
|
|
|
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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)
|
2.04 |
1.83 |
-6.1 |
2 |
3 |
0 |
44 |
231.295 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.04 |
4.32 |
-41.81 |
3 |
3 |
1 |
45 |
232.303 |
2 |
↓
|
|
|
Analogs
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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)
|
2.80 |
6.72 |
-3.19 |
0 |
1 |
0 |
3 |
199.297 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.80 |
9.18 |
-36.68 |
1 |
1 |
1 |
4 |
200.305 |
2 |
↓
|
|
|
Analogs
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Identity
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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)
|
2.80 |
6.7 |
-3.23 |
0 |
1 |
0 |
3 |
199.297 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.80 |
9.17 |
-36.68 |
1 |
1 |
1 |
4 |
200.305 |
2 |
↓
|
|
|
Analogs
-
22064449
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-
26824949
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pH range
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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)
|
2.64 |
3.08 |
-8.58 |
1 |
3 |
0 |
33 |
247.338 |
2 |
↓
|
|
|
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Popular Name:
(4aR,10bR)-rel-4-Propyl-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazin-9-ol
(4aR,10bR)-rel-4-Propyl-2,3,4,4a…
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Vendors
And 9 More
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)
|
2.00 |
1.22 |
-5.81 |
1 |
4 |
0 |
42 |
249.31 |
2 |
↓
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xlogP
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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)
|
2.00 |
1.06 |
-8.85 |
1 |
4 |
0 |
42 |
249.31 |
2 |
↓
|
|
|
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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)
|
4.38 |
11.38 |
-13.41 |
0 |
6 |
0 |
49 |
422.573 |
7 |
↓
|
|
|
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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)
|
4.10 |
9.23 |
-13.26 |
1 |
6 |
0 |
60 |
408.546 |
6 |
↓
|
|
|
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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)
|
4.11 |
9.03 |
-12.53 |
1 |
5 |
0 |
45 |
407.489 |
6 |
↓
|
|
|
Analogs
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512
-
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pH range
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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)
|
2.16 |
5.69 |
-11.34 |
1 |
4 |
0 |
45 |
276.38 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.12 |
7.04 |
-48.98 |
1 |
4 |
1 |
43 |
277.388 |
3 |
↓
|
|
|
Analogs
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512
-
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pH range
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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)
|
2.16 |
5.69 |
-11.35 |
1 |
4 |
0 |
45 |
276.38 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.12 |
6.82 |
-50.27 |
1 |
4 |
1 |
43 |
277.388 |
3 |
↓
|
|
|
Analogs
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3830990
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pH range
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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)
|
0.23 |
1.97 |
-16.36 |
2 |
4 |
0 |
63 |
170.212 |
3 |
↓
|
Ref
Reference (pH 7)
|
-0.02 |
0.04 |
-9.17 |
2 |
4 |
0 |
64 |
170.212 |
3 |
↓
|
|
|
Analogs
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1547851
-
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pH range
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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)
|
0.23 |
2 |
-16.44 |
2 |
4 |
0 |
63 |
170.212 |
3 |
↓
|
|
|
Analogs
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538646
-
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pH range
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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)
|
4.38 |
2.86 |
-8.57 |
1 |
3 |
0 |
38 |
359.706 |
3 |
↓
|
|
|
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pH range
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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)
|
6.02 |
2.73 |
-7.89 |
0 |
4 |
0 |
33 |
364.537 |
6 |
↓
|
|
|
Analogs
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pH range
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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)
|
3.06 |
6.95 |
-11.64 |
4 |
3 |
0 |
76 |
335.354 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.06 |
6.73 |
-38.57 |
5 |
3 |
1 |
77 |
336.362 |
4 |
↓
|
|