IMPPAT Phytochemical information: 
12-Methyl-13-tridecanolide

12-Methyl-13-tridecanolide
Summary

SMILES: CC1CCCCCCCCCCC(=O)OC1
InChI: InChI=1S/C14H26O2/c1-13-10-8-6-4-2-3-5-7-9-11-14(15)16-12-13/h13H,2-12H2,1H3
InChIKey: NFNWPPOMMYDNFQ-UHFFFAOYSA-N
DeepSMILES: CCCCCCCCCCCCC=O)OC%14
Scaffold Graph/Node/Bond level: O=C1CCCCCCCCCCCCO1
Scaffold Graph/Node level: OC1CCCCCCCCCCCCO1
Scaffold Graph level: CC1CCCCCCCCCCCCC1
Functional groups: 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:
12-methyl-13-tridecanolide, 12-methyl-omega-tridecanolide
External chemical identifiers:
CID:CID_534607; SureChEMBL:SCHEMBL547347
Chemical structure download


12-Methyl-13-tridecanolide
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 226.36
Log P RDKit 4.08
Topological polar surface area (Å2) RDKit 26.3
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 14
Number of heavy atoms RDKit 16
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.07
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 13
Shape complexity RDKit 0.93
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


12-Methyl-13-tridecanolide
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 Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.58


12-Methyl-13-tridecanolide
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -4.05
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 Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No