IMPPAT Phytochemical information: 
1,4,7,10,13,16-Hexaoxacyclooctadecane

1,4,7,10,13,16-Hexaoxacyclooctadecane
Summary

SMILES: O1CCOCCOCCOCCOCCOCC1
InChI: InChI=1S/C12H24O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1/h1-12H2
InChIKey: XEZNGIUYQVAUSS-UHFFFAOYSA-N
DeepSMILES: OCCOCCOCCOCCOCCOCC%18
Scaffold Graph/Node/Bond level: C1COCCOCCOCCOCCOCCO1
Scaffold Graph/Node level: C1COCCOCCOCCOCCOCCO1
Scaffold Graph level: C1CCCCCCCCCCCCCCCCC1
Functional groups: COC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Ethers
Synonymous chemical names:
1,4,7,10,13,16-Hexaoxacyclooctadecane, 1,4,7,10,13,16-hexaoxa-cyclooctadecane, ethylene oxide cyclic hexamer, 18-crown-6
External chemical identifiers:
CID:CID_28557; ChEMBL:CHEMBL155204; ChEBI:CHEBI:32397; ZINC:ZINC000003861356; FDASRS:63J177NC5B; SureChEMBL:SCHEMBL1119; MolPort-000-872-046
Chemical structure download


1,4,7,10,13,16-Hexaoxacyclooctadecane
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 264.32
Log P RDKit 0.1
Topological polar surface area (Å2) RDKit 55.38
Number of hydrogen bond acceptors RDKit 6
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 12
Number of heavy atoms RDKit 18
Number of heteroatoms RDKit 6
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 12
Shape complexity RDKit 1
Number of rotatable bonds RDKit 0
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


1,4,7,10,13,16-Hexaoxacyclooctadecane
Drug-likeness
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 0.618337


1,4,7,10,13,16-Hexaoxacyclooctadecane
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 No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -8.40
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 No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes


1,4,7,10,13,16-Hexaoxacyclooctadecane
Phytochemical - Human target proteins supported by experimental evidence associations
Human target proteins supported by experimental evidence
IMPPAT target identifierGene identifierHGNC symbolEntrez Gene identifierSource
TAR_EXP_001636ENSG00000118271TTR7276ChEMBL