IMPPAT Phytochemical information: 
2-tert-Butyl-1,4-benzoquinone

2-tert-Butyl-1,4-benzoquinone
Summary

SMILES: O=C1C=CC(=O)C(=C1)C(C)(C)C
InChI: InChI=1S/C10H12O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6H,1-3H3
InChIKey: NCCTVAJNFXYWTM-UHFFFAOYSA-N
DeepSMILES: O=CC=CC=O)C=C6)CC)C)C
Scaffold Graph/Node/Bond level: O=C1C=CC(=O)C=C1
Scaffold Graph/Node level: OC1CCC(O)CC1
Scaffold Graph level: CC1CCC(C)CC1
Functional groups: CC1=CC(=O)C=CC1=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbonyl compounds
Synonymous chemical names:
tert-butyl-p-benzoquinone
External chemical identifiers:
CID:CID_19211; ChEMBL:CHEMBL2252966; ZINC:ZINC000001713758; FDASRS:F18QT8490S; SureChEMBL:SCHEMBL49453; MolPort-003-932-638
Chemical structure download


2-tert-Butyl-1,4-benzoquinone
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 164.2
Log P RDKit 1.67
Topological polar surface area (Å2) RDKit 34.14
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 10
Number of heavy atoms RDKit 12
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 4
Shape complexity RDKit 0.4
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
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


2-tert-Butyl-1,4-benzoquinone
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 0
Ghose filter RDKit Passed
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 0.510178


2-tert-Butyl-1,4-benzoquinone
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.86
Number of PAINS structural alerts SwissADME 1
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 No
P-glycoprotein substrate SwissADME No


2-tert-Butyl-1,4-benzoquinone
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_000966ENSG00000116044NFE2L24780ChEMBL