IMPPAT Phytochemical information: 
1,5-Dimethyl-7-oxabicyclo[4.1.0]heptane
1,5-Dimethyl-7-oxabicyclo[4.1.0]heptane
Summary

SMILES: CC1CCCC2(C1O2)C
InChI: InChI=1S/C8H14O/c1-6-4-3-5-8(2)7(6)9-8/h6-7H,3-5H2,1-2H3
InChIKey: JECOGJBQQYXLLN-UHFFFAOYSA-N
DeepSMILES: CCCCCCC6O3))C
Scaffold Graph/Node/Bond level: C1CCC2OC2C1
Scaffold Graph/Node level: C1CCC2OC2C1
Scaffold Graph level: C1CCC2CC2C1
Functional groups: CC1OC1(C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Oxepanes
Synonymous chemical names:
1,5-dimethyl-7-oxabicyclo[4.1.0]heptane
External chemical identifiers:
CID:CID_537752; SureChEMBL:SCHEMBL5675298
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
1,5-Dimethyl-7-oxabicyclo[4.1.0]heptane
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 126.2
Log P RDKit 1.96
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 8
Number of heavy atoms RDKit 9
Number of heteroatoms RDKit 1
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 3
Stereochemical complexity RDKit 0.38
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 8
Shape complexity RDKit 1
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 1
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 2
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
1,5-Dimethyl-7-oxabicyclo[4.1.0]heptane
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 2
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 0.451924
1,5-Dimethyl-7-oxabicyclo[4.1.0]heptane
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.78
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