Secondary metabolite: Glucitol,4,6-O-nonylidene



Glucitol,4,6-O-nonylidene
Summary
Molecular formula: C15H30O6
SMILES: CCCCCCCCC1OCC(C(O1)C(C(CO)O)O)O
InChI: InChI=1S/C15H30O6/c1-2-3-4-5-6-7-8-13-20-10-12(18)15(21-13)14(19)11(17)9-16/h11-19H,2-10H2,1H3
InChIKey: DYZAVRZBWQQCLL-UHFFFAOYSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Organoheterocyclic compounds
Class: Dioxanes
Sub class: 1,3-dioxanes
Synonymous chemical names:
glucitol,4,6-o-nonylidene
Chemical structure download



Glucitol,4,6-O-nonylidene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 306.4
Log P RDKit 0.55
Topological polar surface area (Å2) RDKit 99.38
Number of hydrogen bond acceptors RDKit 6
Number of hydrogen bond donors RDKit 4
Number of carbon atoms RDKit 15
Number of heavy atoms RDKit 21
Number of heteroatoms RDKit 6
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 5
Stereochemical complexity RDKit 0.33
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 15
Fraction of sp3 hybridized carbon atoms (Fsp3) RDKit 1
Shape complexity RDKit 1
Number of rotatable bonds SwissADME 10
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



Glucitol,4,6-O-nonylidene
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’s 3/75 filter RDKit Good
GSK 4/400 filter RDKit Good
Number of Leadlikeness violations SwissADME 1
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.44



Glucitol,4,6-O-nonylidene
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.81
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




Designed by R.P. Vivek-Ananth, M Karthikeyan and Ajaya Kumar Sahoo