IMPPAT Phytochemical information: 
(2E,7E)-9-oxodeca-2,4,5,7-tetraenoic acid
(2E,7E)-9-oxodeca-2,4,5,7-tetraenoic acid
Summary

SMILES: CC(=O)/C=C/C=C=C/C=C/C(=O)O
InChI: InChI=1S/C10H10O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h3-8H,1H3,(H,12,13)/b7-5+,8-6+
InChIKey: WLUIOVBNENBQAH-KQQUZDAGSA-N
DeepSMILES: CC=O)/C=C/C=C=C/C=C/C=O)O
Functional groups: CC(=O)/C=C/C=C=C/C=C/C(=O)O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Fatty Acyls
ClassyFire Subclass: Fatty acids and conjugates
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Fatty Acids and Conjugates
NP Classifier Class: Unsaturated fatty acids
Synonymous chemical names:
(2E,7E)-9-oxodeca-2,4,5,7-tetraenoic acid, la-1
External chemical identifiers:
CID:CID_5312885
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
(2E,7E)-9-oxodeca-2,4,5,7-tetraenoic acid
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 178.19
Log P RDKit 1.48
Topological polar surface area (Å2) RDKit 54.37
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 10
Number of heavy atoms RDKit 13
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 1
Number of sp2 hybridized carbon atoms RDKit 8
Number of sp3 hybridized carbon atoms RDKit 1
Shape complexity RDKit 0.11
Number of rotatable bonds RDKit 4
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
(2E,7E)-9-oxodeca-2,4,5,7-tetraenoic acid
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 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.402767
(2E,7E)-9-oxodeca-2,4,5,7-tetraenoic acid
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.85
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.96
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