IMPPAT Phytochemical information: 
2,6,10,10-Tetramethyl-1-oxaspiro[4.5]deca-7,9-dien-3-one
2,6,10,10-Tetramethyl-1-oxaspiro[4.5]deca-7,9-dien-3-one
Summary

SMILES: O=C1CC2(OC1C)C(=CC=CC2(C)C)C
InChI: InChI=1S/C13H18O2/c1-9-6-5-7-12(3,4)13(9)8-11(14)10(2)15-13/h5-7,10H,8H2,1-4H3
InChIKey: XGVYEIAYIQAWHE-UHFFFAOYSA-N
DeepSMILES: O=CCCOC5C)))C=CC=CC6C)C)))))C
Scaffold Graph/Node/Bond level: O=C1COC2(C=CC=CC2)C1
Scaffold Graph/Node level: OC1COC2(CCCCC2)C1
Scaffold Graph level: CC1CCC2(CCCCC2)C1
Functional groups: CC(=O)C; COC; CC1=CC=CCC1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Dihydrofurans
ClassyFire Subclass: Furanones
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Monoterpenoids
Synonymous chemical names:
8,9-dehydrotheaspirone
External chemical identifiers:
CID:CID_6428985
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
2,6,10,10-Tetramethyl-1-oxaspiro[4.5]deca-7,9-dien-3-one
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 206.29
Log P RDKit 2.65
Topological polar surface area (Å2) RDKit 26.3
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 13
Number of heavy atoms RDKit 15
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 2
Stereochemical complexity RDKit 0.15
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 5
Number of sp3 hybridized carbon atoms RDKit 8
Shape complexity RDKit 0.62
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
2,6,10,10-Tetramethyl-1-oxaspiro[4.5]deca-7,9-dien-3-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 0.60875
2,6,10,10-Tetramethyl-1-oxaspiro[4.5]deca-7,9-dien-3-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 -6.02
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 Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No