IMPPAT Phytochemical information: 
Octanoic acid
Octanoic acid
Summary

SMILES: CCCCCCCC(=O)O
InChI: InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)
InChIKey: WWZKQHOCKIZLMA-UHFFFAOYSA-N
DeepSMILES: CCCCCCCC=O)O
Functional groups: CC(=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: Branched fatty acids|Unsaturated fatty acids
Synonymous chemical names:
octanoic, caprylic acid (c8), caprylic-acid, octanoic acid, Octanoic Acid, octanoic acid, octanoate, caprylic (octanoic) acid, octanoic acidc, caprylic acid, octanoic acid (caprylic acid), n-octanoic acid, octanoic acid*, n-caprylic acid, octanoicacid, caprylic
External chemical identifiers:
CID:CID_379; ChEMBL:CHEMBL324846; ChEBI:CHEBI:28837; ZINC:ZINC000001530416; FDASRS:OBL58JN025; SureChEMBL:SCHEMBL3933; MolPort-001-792-057
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Octanoic acid
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 144.21
Log P RDKit 2.43
Topological polar surface area (Å2) RDKit 37.3
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 8
Number of heavy atoms RDKit 10
Number of heteroatoms RDKit 2
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 1
Number of sp3 hybridized carbon atoms RDKit 7
Shape complexity RDKit 0.88
Number of rotatable bonds RDKit 6
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
Octanoic 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 1
Ghose filter RDKit Failed
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 0.581156
Octanoic acid
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.85
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.01
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 No
Octanoic acid
Human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000277508PAEP773
ENSP00000309463LIPT2726
ENSP00000252669ACSBG2900
ENSP00000258873ACSBG1900
ENSP00000263672SPCS2900
ENSP00000268220SEC11A900
ENSP00000281455ACSL1900
ENSP00000296869ACSL6900
ENSP00000308024PCSK1915
ENSP00000314196MBOAT4961
ENSP00000315263GLTP800
ENSP00000233025SPCS1900
ENSP00000339787ACSL4900
ENSP00000345774ALDH3A2900
ENSP00000346827ALDH9A1900
ENSP00000348429ACSL5900
ENSP00000350012ACSL3900
ENSP00000366927ALDH1B1900
ENSP00000369134PDHA1818
ENSP00000417580IAH1713
ENSP00000427463SPCS3900
ENSP00000468633SEC11C900
ENSP00000342071LIPT1909
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.