IMPPAT Phytochemical information: 
Hydroquinone
Hydroquinone
Summary

SMILES: Oc1ccc(cc1)O
InChI: InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H
InChIKey: QIGBRXMKCJKVMJ-UHFFFAOYSA-N
DeepSMILES: Occcccc6))O
Scaffold Graph/Node/Bond level: c1ccccc1
Scaffold Graph/Node level: C1CCCCC1
Scaffold Graph level: C1CCCCC1
Functional groups: cO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Phenols
ClassyFire Subclass: Benzenediols
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
Synonymous chemical names:
Hydroquinone, 1,4-benzenediol, hydroquinone
External chemical identifiers:
CID:CID_785; ChEMBL:CHEMBL537; ChEBI:CHEBI:17594; ZINC:ZINC000005133378; FDASRS:XV74C1N1AE; SureChEMBL:SCHEMBL15516; MolPort-000-871-937
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Hydroquinone
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 110.11
Log P RDKit 1.1
Topological polar surface area (Å2) RDKit 40.46
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 6
Number of heavy atoms RDKit 8
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 6
Number of sp3 hybridized carbon atoms RDKit 0
Shape complexity RDKit 0
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 1
Total number of rings RDKit 1
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1
Hydroquinone
Drug-likeness
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 3
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.490728
Hydroquinone
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.55
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME No
Hydroquinone
Phytochemical - Human target proteins supported by experimental evidence associations
Human target proteins supported by experimental evidence
IMPPAT target identifierGene identifierHGNC symbolEntrez Gene identifierSource
TAR_EXP_000503ENSG00000161905ALOX15246NPASS
TAR_EXP_001125ENSG00000127445PIN15300NPASS
TAR_EXP_000966ENSG00000116044NFE2L24780ChEMBL, NPASS
TAR_EXP_000968ENSG00000109320NFKB14790ChEMBL, NPASS
TAR_EXP_000983ENSG00000141458NPC14864NPASS
TAR_EXP_001031ENSG00000112312GMNN51053NPASS
TAR_EXP_001728ENSG00000176208ATAD579915NPASS
TAR_EXP_001141ENSG00000109099PMP225376NPASS
TAR_EXP_001160ENSG00000242515UGT1A1054575ChEMBL, NPASS
TAR_EXP_001162ENSG00000244122UGT1A754577ChEMBL, NPASS
TAR_EXP_001170ENSG00000112033PPARD5467NPASS
TAR_EXP_001173ENSG00000196199MPHOSPH854737NPASS
TAR_EXP_001206ENSG00000042088TDP155775ChEMBL, NPASS
TAR_EXP_001299ENSG00000073756PTGS25743ChEMBL, NPASS
TAR_EXP_001360ENSG00000004700RECQL5965NPASS
TAR_EXP_000880ENSG00000118058KMT2A4297NPASS
TAR_EXP_001366ENSG00000117152RGS45999NPASS
TAR_EXP_001461ENSG00000186350RXRA6256NPASS
TAR_EXP_001468ENSG00000204842ATXN26311NPASS
TAR_EXP_001485ENSG00000197299BLM641NPASS
TAR_EXP_001607ENSG00000090534THPO7066ChEMBL, NPASS
TAR_EXP_001609ENSG00000151090THRB7068NPASS
TAR_EXP_001647ENSG00000077498TYR7299BindingDB, ChEMBL, NPASS
TAR_EXP_001683ENSG00000133742CA1759BindingDB, ChEMBL, NPASS
TAR_EXP_001684ENSG00000104267CA2760BindingDB, ChEMBL, NPASS
TAR_EXP_001691ENSG00000074410CA12771BindingDB, ChEMBL, NPASS
TAR_EXP_001690ENSG00000107159CA9768BindingDB, ChEMBL, NPASS
TAR_EXP_001689ENSG00000168748CA7766BindingDB, NPASS
TAR_EXP_001688ENSG00000131686CA6765NPASS
TAR_EXP_001685ENSG00000164879CA3761BindingDB, ChEMBL, NPASS
TAR_EXP_001378ENSG00000143365RORC6097ChEMBL, NPASS
TAR_EXP_000853ENSG00000276155MAPT4137NPASS
TAR_EXP_000846ENSG00000100299ARSA410NPASS
TAR_EXP_000833ENSG00000160789LMNA4000NPASS
TAR_EXP_001942ENSG00000012504NR1H49971NPASS
TAR_EXP_000004ENSG00000094631HDAC610013ChEMBL
TAR_EXP_000061ENSG00000134538SLCO1B110599ChEMBL, NPASS
TAR_EXP_000095ENSG00000224143EHMT210919ChEMBL, NPASS
TAR_EXP_001900ENSG00000123595RAB9A9367NPASS
TAR_EXP_000097ENSG00000108468CBX110951NPASS
TAR_EXP_000122ENSG00000169239CA5B11238BindingDB, ChEMBL, NPASS
TAR_EXP_000280ENSG00000160868CYP3A41576NPASS
TAR_EXP_000350ENSG00000106546AHR196NPASS
TAR_EXP_000395ENSG00000091831ESR12099NPASS
TAR_EXP_000411ENSG00000165092ALDH1A1216NPASS
TAR_EXP_001686ENSG00000167434CA4762BindingDB, ChEMBL, NPASS
TAR_EXP_000492ENSG00000118298CA1423632BindingDB, ChEMBL, NPASS
TAR_EXP_000433ENSG00000168496FEN12237NPASS
TAR_EXP_000608ENSG00000115419GLS2744NPASS
TAR_EXP_000819ENSG00000235268KDM4E390245NPASS
TAR_EXP_000786ENSG00000177606JUN3725NPASS
TAR_EXP_000773ENSG00000169083AR367NPASS
TAR_EXP_000505ENSG00000198793MTOR2475NPASS
TAR_EXP_000720ENSG00000106211HSPB13315NPASS
TAR_EXP_000759ENSG00000169429CXCL83576ChEMBL, NPASS
TAR_EXP_000687ENSG00000100644HIF1A3091ChEMBL, NPASS
TAR_EXP_000679ENSG00000244734HBB3043NPASS
TAR_EXP_000676ENSG00000072506HSD17B103028ChEMBL, NPASS
TAR_EXP_000645ENSG00000113580NR3C12908NPASS
TAR_EXP_000616ENSG00000111700SLCO1B328234ChEMBL, NPASS
TAR_EXP_000701ENSG00000164120HPGD3248ChEMBL, NPASS
TAR_EXP_001687ENSG00000174990CA5A763BindingDB, ChEMBL, NPASS