IMPPAT Phytochemical information: 
p-Benzoquinone, 2,5-bis(1,1,3,3-tetramethylbutyl)-
p-Benzoquinone, 2,5-bis(1,1,3,3-tetramethylbutyl)-
Summary

SMILES: CC(C1=CC(=O)C(=CC1=O)C(CC(C)(C)C)(C)C)(CC(C)(C)C)C
InChI: InChI=1S/C22H36O2/c1-19(2,3)13-21(7,8)15-11-18(24)16(12-17(15)23)22(9,10)14-20(4,5)6/h11-12H,13-14H2,1-10H3
InChIKey: RLNQIORMPFHCHW-UHFFFAOYSA-N
DeepSMILES: CCC=CC=O)C=CC6=O)))CCCC)C)C)))C)C))))))CCC)C)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(C)=CC1=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Quinone and hydroquinone lipids
Synonymous chemical names:
2,5-di-tert octyl-p-benzoquinone
External chemical identifiers:
CID:CID_233572; ChEMBL:CHEMBL4206102; ZINC:ZINC000001664791; SureChEMBL:SCHEMBL7108805
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
p-Benzoquinone, 2,5-bis(1,1,3,3-tetramethylbutyl)-
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 332.53
Log P RDKit 5.92
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 22
Number of heavy atoms RDKit 24
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 16
Shape complexity RDKit 0.73
Number of rotatable bonds RDKit 6
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
p-Benzoquinone, 2,5-bis(1,1,3,3-tetramethylbutyl)-
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 1
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.599129
p-Benzoquinone, 2,5-bis(1,1,3,3-tetramethylbutyl)-
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -3.46
Number of PAINS structural alerts SwissADME 1
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No