IMPPAT Phytochemical information: 
1,4,7,10,13-Pentaoxacyclopentadecane

1,4,7,10,13-Pentaoxacyclopentadecane
Summary

SMILES: O1CCOCCOCCOCCOCC1
InChI: InChI=1S/C10H20O5/c1-2-12-5-6-14-9-10-15-8-7-13-4-3-11-1/h1-10H2
InChIKey: VFTFKUDGYRBSAL-UHFFFAOYSA-N
DeepSMILES: OCCOCCOCCOCCOCC%15
Scaffold Graph/Node/Bond level: C1COCCOCCOCCOCCO1
Scaffold Graph/Node level: C1COCCOCCOCCOCCO1
Scaffold Graph level: C1CCCCCCCCCCCCCC1
Functional groups: COC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Ethers
Synonymous chemical names:
15-crown-5, 1,4,7,10,13-pentaoxa-cyclopentadecane
External chemical identifiers:
CID:CID_36336; ChEMBL:CHEMBL156289; ChEBI:CHEBI:32401; ZINC:ZINC000003861363; SureChEMBL:SCHEMBL78595; MolPort-001-759-778
Chemical structure download


1,4,7,10,13-Pentaoxacyclopentadecane
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 220.27
Log P RDKit 0.08
Topological polar surface area (Å2) RDKit 46.15
Number of hydrogen bond acceptors RDKit 5
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 10
Number of heavy atoms RDKit 15
Number of heteroatoms RDKit 5
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 10
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-Pentaoxacyclopentadecane
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 0.578436


1,4,7,10,13-Pentaoxacyclopentadecane
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 -7.98
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