IMPPAT Phytochemical information: 
Octadecanamide

Octadecanamide
Summary

SMILES: CCCCCCCCCCCCCCCCCC(=O)N
InChI: InChI=1S/C18H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H2,19,20)
InChIKey: LYRFLYHAGKPMFH-UHFFFAOYSA-N
DeepSMILES: CCCCCCCCCCCCCCCCCC=O)N
Functional groups: CC(N)=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic acids and derivatives
ClassyFire Class: Carboximidic acids and derivatives
ClassyFire Subclass: Carboximidic acids
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Fatty amides
NP Classifier Class: Primary amides
Synonymous chemical names:
stearamide
External chemical identifiers:
CID:CID_31292; ChEMBL:CHEMBL88311; ChEBI:CHEBI:34900; ZINC:ZINC000008437471; FDASRS:YQX129FH1U; SureChEMBL:SCHEMBL27869; MolPort-003-939-323
Chemical structure download


Octadecanamide
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 283.5
Log P RDKit 5.73
Topological polar surface area (Å2) RDKit 43.09
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 18
Number of heavy atoms RDKit 20
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 1
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 17
Shape complexity RDKit 0.94
Number of rotatable bonds RDKit 15
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


Octadecanamide
Drug-likeness
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 1
Ghose filter RDKit Failed
Veber filter RDKit Bad
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.360909


Octadecanamide
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -2.65
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No


Octadecanamide
Phytochemical - Human target proteins supported by experimental evidence associations
Human target proteins supported by experimental evidence
IMPPAT target identifierGene identifierHGNC symbolEntrez Gene identifierSource
TAR_EXP_001665ENSG00000111424VDR7421NPASS