IMPPAT Phytochemical information: 
1,4,7,10-Tetraoxacyclodecane

1,4,7,10-Tetraoxacyclodecane
Summary

SMILES: C1COCCOOCCO1
InChI: InChI=1S/C6H12O4/c1-2-8-4-6-10-9-5-3-7-1/h1-6H2
InChIKey: AVJYNJQKPDKJBG-UHFFFAOYSA-N
DeepSMILES: CCOCCOOCCO%10
Scaffold Graph/Node/Bond level: C1COCCOOCCO1
Scaffold Graph/Node level: C1COCCOOCCO1
Scaffold Graph level: C1CCCCCCCCC1
Functional groups: COC; COOC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organic oxides
ClassyFire Subclass: Organic peroxides
Synonymous chemical names:
1,4,7,10-tetraoxa-cyclodecane, 1,4,7,10-tetraoxacyclodecane
External chemical identifiers:
CID:CID_19087899; SureChEMBL:SCHEMBL9176230
Chemical structure download


1,4,7,10-Tetraoxacyclodecane
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 148.16
Log P RDKit -0.02
Topological polar surface area (Å2) RDKit 36.92
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 6
Number of heavy atoms RDKit 10
Number of heteroatoms RDKit 4
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 6
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-Tetraoxacyclodecane
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 0.45234


1,4,7,10-Tetraoxacyclodecane
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 -7.49
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