General Information of the Compound
Compound ID
CP0144749
Compound Name
1-(4-fluorophenyl)-2-phenyl-1,2,3,4-tetrahydroisoquinolin-6-ol
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Structure
Formula
C21H18FNO
Molecular Weight
319.379
Canonical SMILES
Oc1ccc2C(N(CCc2c1)c1ccccc1)c1ccc(F)cc1
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InChI
InChI=1S/C21H18FNO/c22-17-8-6-15(7-9-17)21-20-11-10-19(24)14-16(20)12-13-23(21)18-4-2-1-3-5-18/h1-11,14,21,24H,12-13H2
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InChIKey
AGADFQNWGUDFRP-UHFFFAOYSA-N
Physicochemical Property
logP
4.6834
Rotatable Bonds
2
Heavy Atom Count
24
Polar Areas
23.47
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
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: 3024714
ChEMBL ID
CHEMBL103650
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: PT00886, Estrogen receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 285 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 285 nM
Protein ID: PT00889, Estrogen receptor beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 421 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 421 nM