IMPPAT Phytochemical information: 
2H-Pyran-3(4H)-one, 6-ethenyldihydro-2,2,6-trimethyl-

2H-Pyran-3(4H)-one, 6-ethenyldihydro-2,2,6-trimethyl-
Summary

SMILES: C=CC1(C)CCC(=O)C(O1)(C)C
InChI: InChI=1S/C10H16O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5H,1,6-7H2,2-4H3
InChIKey: ATQPZCOAQSYTPR-UHFFFAOYSA-N
DeepSMILES: C=CCC)CCC=O)CO6)C)C
Scaffold Graph/Node/Bond level: O=C1CCCOC1
Scaffold Graph/Node level: OC1CCCOC1
Scaffold Graph level: CC1CCCCC1
Functional groups: C=CC; CC(=O)C; COC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Oxanes
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Monoterpenoids
NP Classifier Class: Acyclic monoterpenoids
Synonymous chemical names:
6-ethenyldihydro-2,2,6-trimethyl-2h-pyran-3(4h)-one
External chemical identifiers:
CID:CID_549336; SureChEMBL:SCHEMBL20873447
Chemical structure download


2H-Pyran-3(4H)-one, 6-ethenyldihydro-2,2,6-trimethyl-
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 168.24
Log P RDKit 2.09
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 10
Number of heavy atoms RDKit 12
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 0.1
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 3
Number of sp3 hybridized carbon atoms RDKit 7
Shape complexity RDKit 0.7
Number of rotatable bonds RDKit 1
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


2H-Pyran-3(4H)-one, 6-ethenyldihydro-2,2,6-trimethyl-
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 0.56


2H-Pyran-3(4H)-one, 6-ethenyldihydro-2,2,6-trimethyl-
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 Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.30
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
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