IMPPAT Phytochemical information: 
Decanoic acid
Decanoic acid
Summary

SMILES: CCCCCCCCCC(=O)O
InChI: InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)
InChIKey: GHVNFZFCNZKVNT-UHFFFAOYSA-N
DeepSMILES: CCCCCCCCCC=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:
capric, capric (decanoic) acid, capric acid, capric acid (c10), capric-acid, decanoic, decanoic acid, decanoic acid (capric acid), decanoic acid*, decanoic acidti, decanoicacid, decylic acid, n-capric acid, n-decanoic acid
External chemical identifiers:
CID:2969; ChEMBL:CHEMBL107498; ChEBI:30813; ZINC:ZINC000001529229; FDASRS:4G9EDB6V73; SureChEMBL:SCHEMBL2682; MolPort-000-881-523
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Decanoic acid
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 0
Log P RDKit 0
Topological polar surface area (Å2) RDKit
Number of hydrogen bond acceptors RDKit
Number of hydrogen bond donors RDKit
Number of carbon atoms RDKit
Number of heavy atoms RDKit
Number of heteroatoms RDKit
Number of nitrogen atoms RDKit
Number of sulfur atoms RDKit
Number of chiral carbon atoms RDKit
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit
Number of sp2 hybridized carbon atoms RDKit
Number of sp3 hybridized carbon atoms RDKit
Shape complexity RDKit
Number of rotatable bonds RDKit
Number of aliphatic carbocycles RDKit
Number of aliphatic heterocycles RDKit
Number of aliphatic rings RDKit
Number of aromatic carbocycles RDKit
Number of aromatic heterocycles RDKit
Number of aromatic rings RDKit
Total number of rings RDKit
Number of saturated carbocycles RDKit
Number of saturated heterocycles RDKit
Number of saturated rings RDKit
Number of Smallest Set of Smallest Rings (SSSR) RDKit
Decanoic acid
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.57
Decanoic acid
ADMET 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 -4.45
Number of PAINS structural alerts SwissADME 0.0
Number of Brenk structural alerts SwissADME 0.0
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
Decanoic acid
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000233025SPCS1900
ENSP00000238651ACOT2900
ENSP00000262545PCSK2785
ENSP00000263672SPCS2900
ENSP00000265394CPVL701
ENSP00000268171FURIN957
ENSP00000268220SEC11A916
ENSP00000277480LCN2800
ENSP00000277508PAEP773
ENSP00000287820PPARG938
ENSP00000295897ALB828
ENSP00000300954PCSK4785
ENSP00000305056PCSK6785
ENSP00000308024PCSK1977
ENSP00000309463LIPT2744
ENSP00000311224ACOT1900
ENSP00000314196MBOAT4918
ENSP00000315263GLTP957
ENSP00000323071ACOT4900
ENSP00000325917PCSK7785
ENSP00000327251NOS2786
ENSP00000337459NOS1786
ENSP00000361562CTSA701
ENSP00000367086ACOT7900
ENSP00000418532UGT1A3700
ENSP00000427463SPCS3900
ENSP00000446280PCSK5785
ENSP00000468633SEC11C916
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.