Substance Information
In ZINC since |
Heavy atoms |
Benign functionality |
June 25th, 2008 |
25 |
Yes
|
Popular Name:
[(3aR,8bS)-4,8b-dimethyl-1,2,3,3a-tetrahydropyrrolo[2,3-b]indol-7-yl]
[(3aR,8bS)-4,8b-dimethyl-1,2,3,3…
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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)
|
3.79 |
7.45 |
-34.46 |
3 |
5 |
1 |
55 |
338.431 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
3.79 |
7.25 |
-8.13 |
2 |
5 |
0 |
54 |
337.423 |
3 |
↓
|
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ACES-1-E |
Acetylcholinesterase (cluster #1 Of 12), Eukaryotic |
Eukaryotes |
17 |
0.44 |
Binding ≤ 10μM
|
CHLE-1-E |
Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
2165 |
0.32 |
Binding ≤ 10μM
|
Reactome Annotations from Targets (via Uniprot)
Description |
Species |
Neurotransmitter Clearance In The Synaptic Cleft |
|
Synthesis of PC |
|
Synthesis, secretion, and deacylation of Ghrelin |
|
No pre-computed analogs available. Try a structural similarity search.