General Information of the Compound
Compound ID
CP0659112
Compound Name
4-[1-ethyl-2-(4-hydroxyphenyl)butyl]phenol
    Show/Hide
Synonyms
3,4-Bis(p-hydroxyphenyl)hexane
4,4'-(1,2-Diethylethylene)diphenol
4,4'-(hexane-3,4-diyl)diphenol
5635-50-7
CHEBI:31669
Cycloestrol
Dihydrodiethylstilbestrol
EINECS 227-082-2
Esestrolo [DCIT]
Exestrol
HEXESTROL
Hexane, 3,4-bis(4-hydroxyphenyl)-
Hexanestrol
Hexestrol [INN]
Hexestrolum [INN-Latin]
Hexoestrolum
Hormoestrol
PBBGSZCBWVPOOL-UHFFFAOYSA-N
Phenol, 4,4'-(1,2-diethyl-1,2-ethanediyl)bis-
Phenol, 4,4'-(1,2-diethylethylene)di-
Stilbestrol, dihydro-
Synoestrolum
Synthovo
Syntrogene
Vitestrol
hexestrol
    Show/Hide
Structure
Formula
C18H22O2
Molecular Weight
270.372
Canonical SMILES
CCC(c1ccc(O)cc1)C(CC)c1ccc(O)cc1
    Show/Hide
InChI
InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3
    Show/Hide
InChIKey
PBBGSZCBWVPOOL-UHFFFAOYSA-N
CAS
5635-50-7
84-16-2
Physicochemical Property
logP
4.7852
Rotatable Bonds
5
Heavy Atom Count
20
Polar Areas
40.46
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
20

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 3606
SID: 15021416
ChEMBL ID
CHEMBL6615
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: PT06109, Geminin
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000015 SW480 Homo sapiens (Human)  1
1
Potency ~ 1122 nM
   TI
   LI
   LO
   TS
Protein ID: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000156 HT-1080 Homo sapiens (Human)  1
1
Potency ~ 29092.9 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( HEXESTROL )
Drug Name HEXESTROL
Indication
Irregularities
Withdrawn from market
Target(s)
Estrogen receptor (ESR)
Inhibitor
Estrogen receptor beta (ESR2)
Inhibitor