General Information of the Compound
Compound ID
CP0395044
Compound Name
4-(1,2-Diphenyl-but-1-enyl)-phenol
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Synonyms
4-(1,2-Diphenyl-1-butenyl)phenol
4-(1,2-Diphenyl-but-1-enyl)-phenol
4-[(Z)-1,2-diphenylbut-1-enyl]phenol
69967-80-2
AC1O4GB8
BDBM50121319
CHEMBL50995
LS-104581
Monophenoltamoxifen
SCHEMBL5354173
ZINC29469549
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Structure
Formula
C22H20O
Molecular Weight
300.401
Canonical SMILES
CC\C(=C(/c1ccccc1)c1ccc(O)cc1)c1ccccc1
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InChI
InChI=1S/C22H20O/c1-2-21(17-9-5-3-6-10-17)22(18-11-7-4-8-12-18)19-13-15-20(23)16-14-19/h3-16,23H,2H2,1H3/b22-21-
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InChIKey
YJVFSITVRZYTHO-DQRAZIAOSA-N
Physicochemical Property
logP
5.7613
Rotatable Bonds
4
Heavy Atom Count
23
Polar Areas
20.23
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Complexity
23

"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: 6366969
SID: 15468636
ChEMBL ID
CHEMBL50995
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
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000644 MCF-7-2a
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 7 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 4-(1,2-Diphenyl-but-1-enyl)-phenol )
Drug Name 4-(1,2-Diphenyl-but-1-enyl)-phenol
Target(s)
Estrogen receptor (ESR)
 Target Info 
Inhibitor