Substance Information
| In ZINC since |
Heavy atoms |
Benign functionality |
| May 27th, 2011 |
32 |
Yes
|
Popular Name:
(3R,4S)-3-[2-[(7aR)-4,6,7,7a-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-oxo-ethyl]-5-methoxy-4,8,8-trim
(3R,4S)-3-[2-[(7aR)-4,6,7,7a-tet…
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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)
|
2.81 |
10.94 |
-51.18 |
2 |
8 |
1 |
95 |
440.52 |
3 |
↓
|
|
Mid
Mid (pH 6-8)
|
2.81 |
10.47 |
-20.02 |
1 |
8 |
0 |
94 |
439.512 |
3 |
↓
|
Rings
-
Glyoxaline
-
1,2,3,6-tetrahydropyridine
-
3,4-dihydro-2H-pyran
-
Benzene
-
3,4-dihydropyran-2-one
-
4,5,6,7-tetrahydro-1H-imidazo[4,…
![4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine](//zinc12.docking.org/img/rings/26506.gif)
-
4,8,9,10-tetrahydro-3H-pyrano[2,…
![4,8,9,10-tetrahydro-3H-pyrano[2,3-f]chromen-2-one](//zinc12.docking.org/img/rings/343579.gif)
-
3-[2-keto-2-(1,4,6,7-tetrahydroi…
![3-[2-keto-2-(1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethyl]-4,8,9,10-tetrahydro-3H-pyrano[2,3-f]chromen-2-one](//zinc12.docking.org/img/rings/343577.gif)
No pre-computed analogs available. Try a structural similarity search.
![4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine](http://zinc12.docking.org/img/rings/26506.gif)
![4,8,9,10-tetrahydro-3H-pyrano[2,3-f]chromen-2-one](http://zinc12.docking.org/img/rings/343579.gif)
![3-[2-keto-2-(1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethyl]-4,8,9,10-tetrahydro-3H-pyrano[2,3-f]chromen-2-one](http://zinc12.docking.org/img/rings/343577.gif)