IMPPAT Phytochemical information: 
Ilexlactone

Ilexlactone
Summary

SMILES: OC1C=C2C(C1)OC(=O)C=C2
InChI: InChI=1S/C8H8O3/c9-6-3-5-1-2-8(10)11-7(5)4-6/h1-3,6-7,9H,4H2
InChIKey: OILJPEOTAOIWTL-UHFFFAOYSA-N
DeepSMILES: OCC=CCC5)OC=O)C=C6
Scaffold Graph/Node/Bond level: O=C1C=CC2=CCCC2O1
Scaffold Graph/Node level: OC1CCC2CCCC2O1
Scaffold Graph level: CC1CCC2CCCC2C1
Functional groups: CO; CC=C1C=CC(=O)OC1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Pyrans
ClassyFire Subclass: Pyranones and derivatives
NP Classifier Biosynthetic pathway: Terpenoids
Synonymous chemical names:
ilexlactone
External chemical identifiers:
CID:CID_101409158
Chemical structure download


Ilexlactone
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 152.15
Log P RDKit 0.16
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 8
Number of heavy atoms RDKit 11
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 2
Stereochemical complexity RDKit 0.25
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 5
Number of sp3 hybridized carbon atoms RDKit 3
Shape complexity RDKit 0.38
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 2
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 2


Ilexlactone
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 3
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 0.502751


Ilexlactone
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -7.32
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