Secondary metabolite: Panepoxydone



Panepoxydone
Summary
Molecular formula: C11H14O4
SMILES: CC(=C[C@H](C1=C[C@@H](O)[C@H]2[C@@H](C1=O)O2)O)C
InChI: InChI=1S/C11H14O4/c1-5(2)3-7(12)6-4-8(13)10-11(15-10)9(6)14/h3-4,7-8,10-13H,1-2H3/t7-,8-,10+,11-/m1/s1
InChIKey: MBXKEYXHJAZKBP-DEKFOEGESA-N
Chemical classification
Kingdom: Organic compounds
Super class: Organic oxygen compounds
Class: Organooxygen compounds
Sub class: Carbonyl compounds
Synonymous chemical names:
panepoxydone
Chemical structure download



Panepoxydone
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 210.23
Log P RDKit -0.05
Topological polar surface area (Å2) RDKit 70.06
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 11
Number of heavy atoms RDKit 15
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 4
Stereochemical complexity RDKit 0.36
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 5
Number of sp3 hybridized carbon atoms RDKit 6
Fraction of sp3 hybridized carbon atoms (Fsp3) RDKit 0.55
Shape complexity RDKit 0.55
Number of rotatable bonds SwissADME 2
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 1
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 1
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2



Panepoxydone
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 Bad
GSK 4/400 filter RDKit Good
Number of Leadlikeness violations SwissADME 1
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.5



Panepoxydone
ADMET 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 -7.14
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
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




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