IMPPAT Phytochemical information: 
8,8-Dimethyl-4-methylene-1-oxaspiro[2.5]oct-5-ene
8,8-Dimethyl-4-methylene-1-oxaspiro[2.5]oct-5-ene
Summary

SMILES: C=C1C=CCC(C21CO2)(C)C
InChI: InChI=1S/C10H14O/c1-8-5-4-6-9(2,3)10(8)7-11-10/h4-5H,1,6-7H2,2-3H3
InChIKey: AVBXGDSLHWBGTL-UHFFFAOYSA-N
DeepSMILES: C=CC=CCCC6CO3)))C)C
Scaffold Graph/Node/Bond level: C=C1C=CCCC12CO2
Scaffold Graph/Node level: CC1CCCCC12CO2
Scaffold Graph level: CC1CCCCC12CC2
Functional groups: C=C1C=CCCC12CO2
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Epoxides
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Monoterpenoids
Synonymous chemical names:
8,8-dimethyl-4-methylene-1 oxoaspiro(2,5)-oct-5-ene
External chemical identifiers:
CID:CID_585001
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
8,8-Dimethyl-4-methylene-1-oxaspiro[2.5]oct-5-ene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 150.22
Log P RDKit 2.3
Topological polar surface area (Å2) RDKit 12.53
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 10
Number of heavy atoms RDKit 11
Number of heteroatoms RDKit 1
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.1
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 6
Shape complexity RDKit 0.6
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
8,8-Dimethyl-4-methylene-1-oxaspiro[2.5]oct-5-ene
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 1
Ghose filter RDKit Failed
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 0.482587
8,8-Dimethyl-4-methylene-1-oxaspiro[2.5]oct-5-ene
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 -5.80
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