IMPPAT Phytochemical information: 
3-Hydroxy-1-oxacyclopentacosan-2-one

3-Hydroxy-1-oxacyclopentacosan-2-one
Summary

SMILES: OC1CCCCCCCCCCCCCCCCCCCCCCOC1=O
InChI: InChI=1S/C24H46O3/c25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-27-24(23)26/h23,25H,1-22H2
InChIKey: RLZXLDRKPOCJTQ-UHFFFAOYSA-N
DeepSMILES: OCCCCCCCCCCCCCCCCCCCCCCCOC%25=O
Scaffold Graph/Node/Bond level: O=C1CCCCCCCCCCCCCCCCCCCCCCCO1
Scaffold Graph/Node level: OC1CCCCCCCCCCCCCCCCCCCCCCCO1
Scaffold Graph level: CC1CCCCCCCCCCCCCCCCCCCCCCCC1
Functional groups: CO; COC(=O)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketides
ClassyFire Class: Macrolides and analogues
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Fatty esters
NP Classifier Class: Lactones
Synonymous chemical names:
2-hydroxytetracosanolide
External chemical identifiers:
CID:CID_71421037
Chemical structure download


3-Hydroxy-1-oxacyclopentacosan-2-one
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 382.63
Log P RDKit 7.1
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 24
Number of heavy atoms RDKit 27
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.04
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 23
Shape complexity RDKit 0.96
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 1
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1


3-Hydroxy-1-oxacyclopentacosan-2-one
Drug-likeness properties
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 2
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.454548


3-Hydroxy-1-oxacyclopentacosan-2-one
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -1.60
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