General Information of the Compound
Compound ID
CP0379020
Compound Name
(R)-6-Methyl-2-propoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
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Structure
Formula
C20H23NO3
Molecular Weight
325.408
Canonical SMILES
CCCOc1cc2CCN(C)[C@@H]3Cc4ccc(O)c(O)c4-c(c1)c23
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InChI
InChI=1S/C20H23NO3/c1-3-8-24-14-9-13-6-7-21(2)16-10-12-4-5-17(22)20(23)19(12)15(11-14)18(13)16/h4-5,9,11,16,22-23H,3,6-8,10H2,1-2H3/t16-/m1/s1
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InChIKey
BCZNYILKVXTJOI-MRXNPFEDSA-N
Physicochemical Property
logP
3.6387
Rotatable Bonds
3
Heavy Atom Count
24
Polar Areas
52.93
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
24

"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: 44567588
ChEMBL ID
CHEMBL517491
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: PT00957, D(2) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  2
1
EC50 = 76 nM
   TI
   LI
   LO
   TS
2
Ki = 75 nM
   TI
   LI
   LO
   TS