Substance Information
| In ZINC since |
Heavy atoms |
Benign functionality |
| October 27th, 2004 |
23 |
Yes
|
Popular Name:
(2S,3R,11bR)-3-Isobutyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-2-ol
(2S,3R,11bR)-3-Isobutyl-9,10-dim…
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CAS Number:
924854-60-4
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SMILES
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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)
|
3.05 |
6.96 |
-40.46 |
2 |
4 |
1 |
43 |
320.453 |
4 |
↓
|
|
Hi
High (pH 8-9.5)
|
3.05 |
4.81 |
-7.47 |
1 |
4 |
0 |
42 |
319.445 |
4 |
↓
|
Clustered Target Annotations
| Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
VMAT2-1-E |
Synaptic Vesicular Amine Transporter (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
13 |
0.48 |
Binding ≤ 10μM
|
Reactome Annotations from Targets (via Uniprot)
| Description |
Species |
|
Dopamine Neurotransmitter Release Cycle |
|
|
Na+/Cl- dependent neurotransmitter transporters |
|
|
Norepinephrine Neurotransmitter Release Cycle |
|
|
Serotonin Neurotransmitter Release Cycle |
|
No pre-computed analogs available. Try a structural similarity search.
