IMPPAT Phytochemical information: 
15,15'-Bi-1,4,7,10,13-pentaoxacyclohexadecane
15,15'-Bi-1,4,7,10,13-pentaoxacyclohexadecane
Summary

SMILES: O1CCOCCOCCOCCOCC(C1)C1COCCOCCOCCOCCOC1
InChI: InChI=1S/C22H42O10/c1-5-25-9-13-29-17-21(18-30-14-10-26-6-2-23-1)22-19-31-15-11-27-7-3-24-4-8-28-12-16-32-20-22/h21-22H,1-20H2
InChIKey: URKGBWWJFOENLD-UHFFFAOYSA-N
DeepSMILES: OCCOCCOCCOCCOCCC%16)CCOCCOCCOCCOCCOC%16
Scaffold Graph/Node/Bond level: C1COCCOCC(C2COCCOCCOCCOCCOC2)COCCOCCO1
Scaffold Graph/Node level: C1COCCOCC(C2COCCOCCOCCOCCOC2)COCCOCCO1
Scaffold Graph level: C1CCCCCCCC(C2CCCCCCCCCCCCCCC2)CCCCCCC1
Functional groups: COC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Ethers
Synonymous chemical names:
15152 -bi-1,4,7,10,13-pentaoxacyclohexadecane, 15,15'-Bi-1,4,7,10,13-pentaoxacyclohexadecane
External chemical identifiers:
CID:CID_560684
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
15,15'-Bi-1,4,7,10,13-pentaoxacyclohexadecane
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 466.57
Log P RDKit 0.41
Topological polar surface area (Å2) RDKit 92.3
Number of hydrogen bond acceptors RDKit 10
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 22
Number of heavy atoms RDKit 32
Number of heteroatoms RDKit 10
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 22
Shape complexity RDKit 1
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 2
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 2
Number of saturated rings RDKit 2
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
15,15'-Bi-1,4,7,10,13-pentaoxacyclohexadecane
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 1
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.54
15,15'-Bi-1,4,7,10,13-pentaoxacyclohexadecane
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 -9.99
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