IMPPAT Phytochemical information: 
2H-Pyran-2-one, tetrahydro-6-tridecyl-

2H-Pyran-2-one, tetrahydro-6-tridecyl-
Summary

SMILES: CCCCCCCCCCCCCC1CCCC(=O)O1
InChI: InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(19)20-17/h17H,2-16H2,1H3
InChIKey: VVLRVPJYFLFSQG-UHFFFAOYSA-N
DeepSMILES: CCCCCCCCCCCCCCCCCC=O)O6
Scaffold Graph/Node/Bond level: O=C1CCCCO1
Scaffold Graph/Node level: OC1CCCCO1
Scaffold Graph level: CC1CCCCC1
Functional groups: COC(=O)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Lactones
ClassyFire Subclass: Delta valerolactones
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Fatty esters
NP Classifier Class: Lactones
Synonymous chemical names:
δ-octadecalactone
External chemical identifiers:
CID:CID_518573; FDASRS:ILR1UO4M14; SureChEMBL:SCHEMBL1254547
Chemical structure download


2H-Pyran-2-one, tetrahydro-6-tridecyl-
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 282.47
Log P RDKit 5.78
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 18
Number of heavy atoms RDKit 20
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 0.06
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 17
Shape complexity RDKit 0.94
Number of rotatable bonds RDKit 12
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 1
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1


2H-Pyran-2-one, tetrahydro-6-tridecyl-
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 1
Ghose filter RDKit Failed
Veber filter RDKit Bad
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.334664


2H-Pyran-2-one, tetrahydro-6-tridecyl-
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -3.15
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No