Secondary metabolite: 10-Hydroxydeca-trans-2,trans-8-dien-4,6-diinsaeuremethylester



10-Hydroxydeca-trans-2,trans-8-dien-4,6-diinsaeuremethylester
Summary
Molecular formula: C11H10O3
SMILES: OC/C=C/C#CC#C/C=C/C(=O)OC
InChI: InChI=1S/C11H10O3/c1-14-11(13)9-7-5-3-2-4-6-8-10-12/h6-9,12H,10H2,1H3/b8-6+,9-7+
InChIKey: KDEVFRDBFLWTKI-CDJQDVQCSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules
Class: Fatty Acyls
Sub class: Fatty alcohols
Synonymous chemical names:
10-hydroxydeca-trans-2,trans-8-dien-4,6-diinsaeuremethylester
Chemical structure download



10-Hydroxydeca-trans-2,trans-8-dien-4,6-diinsaeuremethylester
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 190.2
Log P RDKit 0.27
Topological polar surface area (Å2) RDKit 46.53
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 11
Number of heavy atoms RDKit 14
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 4
Number of sp2 hybridized carbon atoms RDKit 5
Number of sp3 hybridized carbon atoms RDKit 2
Fraction of sp3 hybridized carbon atoms (Fsp3) RDKit 0.18
Shape complexity RDKit 0.29
Number of rotatable bonds SwissADME 3
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 0
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 0



10-Hydroxydeca-trans-2,trans-8-dien-4,6-diinsaeuremethylester
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 0.39



10-Hydroxydeca-trans-2,trans-8-dien-4,6-diinsaeuremethylester
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 -6.61
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