IMPPAT Phytochemical information: 
2,2,4,4,6,6-Hexamethylcyclohexane-1,3,5-trione

2,2,4,4,6,6-Hexamethylcyclohexane-1,3,5-trione
Summary

SMILES: O=C1C(C)(C)C(=O)C(C(=O)C1(C)C)(C)C
InChI: InChI=1S/C12H18O3/c1-10(2)7(13)11(3,4)9(15)12(5,6)8(10)14/h1-6H3
InChIKey: DXLKLICKNIROHG-UHFFFAOYSA-N
DeepSMILES: O=CCC)C)C=O)CC=O)C6C)C)))C)C
Scaffold Graph/Node/Bond level: O=C1CC(=O)CC(=O)C1
Scaffold Graph/Node level: OC1CC(O)CC(O)C1
Scaffold Graph level: CC1CC(C)CC(C)C1
Functional groups: CC(=O)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbonyl compounds
NP Classifier Biosynthetic pathway: Polyketides
NP Classifier Superclass: Cyclic polyketides
NP Classifier Class: Simple cyclic polyketides
Synonymous chemical names:
hexamethylcyclohexane
External chemical identifiers:
CID:CID_136617; ZINC:ZINC000000397128; FDASRS:GAL7X2S7WC; SureChEMBL:SCHEMBL3626473
Chemical structure download


2,2,4,4,6,6-Hexamethylcyclohexane-1,3,5-trione
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 210.27
Log P RDKit 1.79
Topological polar surface area (Å2) RDKit 51.21
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 12
Number of heavy atoms RDKit 15
Number of heteroatoms RDKit 3
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 3
Number of sp3 hybridized carbon atoms RDKit 9
Shape complexity RDKit 0.75
Number of rotatable bonds RDKit 0
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 1
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1


2,2,4,4,6,6-Hexamethylcyclohexane-1,3,5-trione
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 0.572601


2,2,4,4,6,6-Hexamethylcyclohexane-1,3,5-trione
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 -5.72
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 No
P-glycoprotein substrate SwissADME No