Details of the Drug

General Information of Drug (ID: DMPTI1Z)

Drug Name
3-[1-ethyl-2-(3-hydroxyphenyl)butyl]phenol
Synonyms
Metahexes trol; 3,3'-Hexestrol; Metahexestrol; 3,3'-Hes; 68266-24-0; meso-3,4-Bis(3'-hydroxyphenyl)hexane; BRN 3971661; NSC-297,170; meso-3,3'-(1,2-Diethylethylene)diphenol; NSC-297170; (R*,S*)-3,3'-(1,2-Diethyl-1,2-ethanediyl)bisphenol; Phenol, 3,3'-(1,2-diethyl-1,2-ethanediyl)bis-, (R*,S*)-; Phenol, 3,3'-((1R,2S)-1,2-diethyl-1,2-ethanediyl)bis-, rel-; UNII-DSF584X94B; DSF584X94B; NSC 297170; 3-[4-(3-hydroxyphenyl)hexan-3-yl]phenol; AC1L2OPY; 1,2-Diethyl-1,2-bis(3'-hydroxyphenyl)ethane; AC1Q79WV; CHEMBL18268; SCHEMBL5014485
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 270.4
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C18H22O2
IUPAC Name
3-[4-(3-hydroxyphenyl)hexan-3-yl]phenol
Canonical SMILES
CCC(C1=CC(=CC=C1)O)C(CC)C2=CC(=CC=C2)O
InChI
InChI=1S/C18H22O2/c1-3-17(13-7-5-9-15(19)11-13)18(4-2)14-8-6-10-16(20)12-14/h5-12,17-20H,3-4H2,1-2H3
InChIKey
KUJAWCSIKNKXLL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
100424
CAS Number
68266-24-0
TTD ID
D00AAU
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Estrogen receptor (ESR) TTZAYWL ESR1_HUMAN Inhibitor [1]
Estrogen receptor beta (ESR2) TTOM3J0 ESR2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Influence of alkyl chain ramification on estradiol receptor binding affinity and intrinsic activity of 1,2-dialkylated 1,2-bis(4- or 3-hydroxypheny... J Med Chem. 1986 Sep;29(9):1668-74.