Details of the Drug

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]
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Affected Organisms

Humans and other mammals

ATC Code

R02AA12: 4-hexyl resorcinol

R02AA: Antiseptics

R02A: THROAT PREPARATIONS

R02: THROAT PREPARATIONS

R: RESPIRATORY SYSTEM

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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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
UNII: R9QTB5E82N
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]

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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.