General Information of the Compound
Compound ID
CP0004702
Compound Name
6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
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Structure
Formula
C11H13NO2
Molecular Weight
191.23
Canonical SMILES
CN1CCc2cc3OCOc3cc2C1
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InChI
InChI=1S/C11H13NO2/c1-12-3-2-8-4-10-11(14-7-13-10)5-9(8)6-12/h4-5H,2-3,6-7H2,1H3
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InChIKey
XNZFFRJWTVYMBF-UHFFFAOYSA-N
CAS
494-55-3
Physicochemical Property
logP
1.4032
Rotatable Bonds
0
Heavy Atom Count
14
Polar Areas
21.7
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
14

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 22301
ChEMBL ID
CHEMBL2140445
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01846, Neuronal acetylcholine receptor subunit alpha-7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 > 100000 nM
   TI
   LI
   LO
   TS
2
IC50 > 100000 nM
   TI
   LI
   LO
   TS