General Information of Drug (ID: DM36JUD)

Drug Name
4-hexyl resorcinol
Synonyms
hexylresorcinol; 4-Hexylresorcinol; 4-hexylbenzene-1,3-diol; 136-77-6; Ascarinol; Antascarin; 4-Hexyl-1,3-benzenediol; Ascaricid; p-Hexylresorcinol; 4-n-Hexylresorcinol; Hidesol; Caprokol; Adrover; Oxana; Crystoids; Prensol; 4-Hexylresorcine; 1,3-Benzenediol, 4-hexyl-; Sucrets; Hexylresorcin; Gelovermin; Ascaryl; 4-Hexyl-1,3-dihydroxybenzene; 4-(1-Hexyl)resorcinol; Cystoids anthelmintic; 1,3-Dihydroxy-4-hexylbenzene; Worm-agen; Resorcinol, 4-hexyl-; Hexylresorzin; Mycoderm; 1,3-Dihydroxy-4-n-hexylbenzene; NCI-C55787
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): 0 Molecular Weight (mw) 194.27
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
ADMET Property
Elimination
18% of the dose was recovered in the urine within the first 12 hours - thereafter [2]
Chemical Identifiers
Formula
C12H18O2
IUPAC Name
4-hexylbenzene-1,3-diol
Canonical SMILES
CCCCCCC1=C(C=C(C=C1)O)O
InChI
InChI=1S/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3
InChIKey
WFJIVOKAWHGMBH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3610
ChEBI ID
CHEBI:93749
CAS Number
136-77-6
DrugBank ID
DB11254
TTD ID
D07EGB

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Tyrosinase (TYR) TTULVH8 TYRO_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Catalase (CAT) OTHEBX9R CATA_HUMAN Gene/Protein Processing [3]
Estrogen receptor (ESR1) OTKLU61J ESR1_HUMAN Gene/Protein Processing [4]
Glutathione reductase, mitochondrial (GSR) OTM2TUYM GSHR_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Tyrosinase (TYR) DTT TYR 6.68E-04 2.54 1.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 PEG-immobilization of cardol and soluble polymer-supported synthesis of some cardol-coumarin derivatives: preliminary evaluation of their inhibitor... Bioorg Med Chem Lett. 2009 Jan 1;19(1):36-9.
2 NIH Toxnet: Hexylresorcinol Profile
3 Effects of resveratrol and 4-hexylresorcinol on hydrogen peroxide-induced oxidative DNA damage in human lymphocytes. Free Radic Res. 2003 May;37(5):509-14.
4 Identification of xenoestrogens in food additives by an integrated in silico and in vitro approach. Chem Res Toxicol. 2009 Jan;22(1):52-63. doi: 10.1021/tx800048m.