IMPPAT Phytochemical information: 
3(2H)-Furanone, 5-methyl-2-octyl-
3(2H)-Furanone, 5-methyl-2-octyl-
Summary

SMILES: CCCCCCCCC1OC(=CC1=O)C
InChI: InChI=1S/C13H22O2/c1-3-4-5-6-7-8-9-13-12(14)10-11(2)15-13/h10,13H,3-9H2,1-2H3
InChIKey: ZLLDSWALGJWTSW-UHFFFAOYSA-N
DeepSMILES: CCCCCCCCCOC=CC5=O)))C
Scaffold Graph/Node/Bond level: O=C1C=COC1
Scaffold Graph/Node level: OC1CCOC1
Scaffold Graph level: CC1CCCC1
Functional groups: CC1=CC(=O)CO1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Dihydrofurans
ClassyFire Subclass: Furanones
NP Classifier Biosynthetic pathway: Polyketides
NP Classifier Superclass: Cyclic polyketides
NP Classifier Class: 4-pyrone derivatives
Synonymous chemical names:
2,3-dihydro-2n-octyl-5-methylfuran-3-one, 5-methyl-2-octyl-3(2h)-furanone, cepanone
External chemical identifiers:
CID:CID_529383; ChEBI:CHEBI:174067; SureChEMBL:SCHEMBL18548753
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
3(2H)-Furanone, 5-methyl-2-octyl-
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 210.32
Log P RDKit 3.61
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 1
Stereochemical complexity RDKit 0.08
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 3
Number of sp3 hybridized carbon atoms RDKit 10
Shape complexity RDKit 0.77
Number of rotatable bonds RDKit 7
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
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 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1
3(2H)-Furanone, 5-methyl-2-octyl-
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 0.599946
3(2H)-Furanone, 5-methyl-2-octyl-
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.85
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 -4.44
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