IMPPAT Phytochemical information: 
1,2,3,6-Tetramethylbicyclo[2.2.2]octane
1,2,3,6-Tetramethylbicyclo[2.2.2]octane
Summary

SMILES: CC1C2CCC(C1C)(C(C2)C)C
InChI: InChI=1S/C12H22/c1-8-7-11-5-6-12(8,4)10(3)9(11)2/h8-11H,5-7H2,1-4H3
InChIKey: RYYCONITTSRFND-UHFFFAOYSA-N
DeepSMILES: CCCCCCC6C))CC6)C))C
Scaffold Graph/Node/Bond level: C1CC2CCC1CC2
Scaffold Graph/Node level: C1CC2CCC1CC2
Scaffold Graph level: C1CC2CCC1CC2
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Hydrocarbons
ClassyFire Class: Polycyclic hydrocarbons
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Sesquiterpenoids
NP Classifier Class: Eremophilane sesquiterpenoids|Nardosinane sesquiterpenoids
Synonymous chemical names:
bicycle(2,2,2)octane-1,2,3,6-tetramethyl, bicycle(2,2,2)octane,1,2,3,6-tetramethyl
External chemical identifiers:
CID:CID_572856
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
1,2,3,6-Tetramethylbicyclo[2.2.2]octane
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 166.31
Log P RDKit 3.71
Topological polar surface area (Å2) RDKit 0
Number of hydrogen bond acceptors RDKit 0
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 12
Number of heavy atoms RDKit 12
Number of heteroatoms RDKit 0
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 5
Stereochemical complexity RDKit 0.42
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 12
Shape complexity RDKit 1
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 3
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 3
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 3
Number of saturated carbocycles RDKit 3
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 3
Number of Smallest Set of Smallest Rings (SSSR) RDKit 3
1,2,3,6-Tetramethylbicyclo[2.2.2]octane
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 0.51433
1,2,3,6-Tetramethylbicyclo[2.2.2]octane
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 Low
Log Kp (Skin permeation, cm/s) SwissADME -3.98
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No