Details of the Drug

General Information of Drug (ID: DM8STQA)

Drug Name
N-butylresorcinol
Synonyms
4-Butylresorcinol; 4-butylbenzene-1,3-diol; 18979-61-8; 4-n-Butylresorcinol; Butylresorcinol; 4-Butylresorcin; N-butylresorcinol; Resorcinol, 4-butyl-; Rucinol; UNII-2IK4UQ3ZGA; 2,4-Dihydroxy-n-butyl benzen; BRN 1942645; 2IK4UQ3ZGA; CHEMBL450195; 2,4-Dihydroxy-N-butyl benzene; CHEBI:81689; AK-81459; Q-200189; Kopcinol; 4-(2,4-dihydroxyphenyl)butane; n-butyl resorcinol; Rucinol (TN); EC 606-191-2; AC1L4FN4; ACMC-1CA91; 1,3-Benzenediol,4-butyl-; SCHEMBL68792; 4-06-00-06003 (Beilstein Handbook Reference); 1,3-Benzenediol, 4-butyl-
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) 166.22
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C10H14O2
IUPAC Name
4-butylbenzene-1,3-diol
Canonical SMILES
CCCCC1=C(C=C(C=C1)O)O
InChI
InChI=1S/C10H14O2/c1-2-3-4-8-5-6-9(11)7-10(8)12/h5-7,11-12H,2-4H2,1H3
InChIKey
CSHZYWUPJWVTMQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
205912
ChEBI ID
CHEBI:81689
CAS Number
18979-61-8
TTD ID
D0M2EN

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]
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 Studies on depigmenting activities of dihydroxyl benzamide derivatives containing adamantane moiety. Bioorg Med Chem Lett. 2009 Mar 1;19(5):1532-3.