IMPPAT Phytochemical information: 
2,6-Di-tert-butyl-4-hydroxy-4-methyl-2,5-cyclohexadien-1-one
2,6-Di-tert-butyl-4-hydroxy-4-methyl-2,5-cyclohexadien-1-one
Summary

SMILES: O=C1C(=CC(C=C1C(C)(C)C)(C)O)C(C)(C)C
InChI: InChI=1S/C15H24O2/c1-13(2,3)10-8-15(7,17)9-11(12(10)16)14(4,5)6/h8-9,17H,1-7H3
InChIKey: DQBHJILNHNRDTM-UHFFFAOYSA-N
DeepSMILES: O=CC=CCC=C6CC)C)C))))C)O)))CC)C)C
Scaffold Graph/Node/Bond level: O=C1C=CCC=C1
Scaffold Graph/Node level: OC1CCCCC1
Scaffold Graph level: CC1CCCCC1
Functional groups: CC1=CCC=C(C)C1=O; CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Monoterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
Synonymous chemical names:
2,6-di(t-butyl)-4-hydroxy-4-methyl-2,5-cyclohexadien-1-one
External chemical identifiers:
CID:CID_146102; ZINC:ZINC000005762037; FDASRS:RCK267MPS5; SureChEMBL:SCHEMBL7213737; MolPort-020-006-184
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
2,6-Di-tert-butyl-4-hydroxy-4-methyl-2,5-cyclohexadien-1-one
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 236.36
Log P RDKit 3.27
Topological polar surface area (Å2) RDKit 37.3
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 15
Number of heavy atoms RDKit 17
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 5
Number of sp3 hybridized carbon atoms RDKit 10
Shape complexity RDKit 0.67
Number of rotatable bonds RDKit 2
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
2,6-Di-tert-butyl-4-hydroxy-4-methyl-2,5-cyclohexadien-1-one
Drug-likeness properties
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 0.700621
2,6-Di-tert-butyl-4-hydroxy-4-methyl-2,5-cyclohexadien-1-one
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 -5.23
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
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