IMPPAT Phytochemical information: 
1,3,5-Trioxepane

1,3,5-Trioxepane
Summary

SMILES: O1COCCOC1
InChI: InChI=1S/C4H8O3/c1-2-6-4-7-3-5-1/h1-4H2
InChIKey: ULAGGPJVDRGWTI-UHFFFAOYSA-N
DeepSMILES: OCOCCOC7
Scaffold Graph/Node/Bond level: C1COCOCO1
Scaffold Graph/Node level: C1COCOCO1
Scaffold Graph level: C1CCCCCC1
Functional groups: C1COCOCO1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Ethers
Synonymous chemical names:
1,3,5-trioxepane
External chemical identifiers:
CID:CID_22294; FDASRS:038R511H1R; SureChEMBL:SCHEMBL1246546
Chemical structure download


1,3,5-Trioxepane
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 104.11
Log P RDKit -0.04
Topological polar surface area (Å2) RDKit 27.69
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 4
Number of heavy atoms RDKit 7
Number of heteroatoms RDKit 3
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 4
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


1,3,5-Trioxepane
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 3
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.43


1,3,5-Trioxepane
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 -7.23
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 No