IMPPAT Phytochemical information: 
9-Ethoxy-10-oxatricyclo[7.2.1.0(1,6)]dodecan-11-one
9-Ethoxy-10-oxatricyclo[7.2.1.0(1,6)]dodecan-11-one
Summary

SMILES: CCOC12CCC3C(C2)(C(=O)O1)CCCC3
InChI: InChI=1S/C13H20O3/c1-2-15-13-8-6-10-5-3-4-7-12(10,9-13)11(14)16-13/h10H,2-9H2,1H3
InChIKey: CTIYRPUTFCMREZ-UHFFFAOYSA-N
DeepSMILES: CCOCCCCCC6)C=O)O7))CCCC6
Scaffold Graph/Node/Bond level: O=C1OC2CCC3CCCCC13C2
Scaffold Graph/Node level: OC1OC2CCC3CCCCC31C2
Scaffold Graph level: CC1CC2CCC3CCCCC13C2
Functional groups: COC1(C)CCC(=O)O1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Lactones
ClassyFire Subclass: Gamma butyrolactones
Synonymous chemical names:
9-Ethoxy-10-oxatricyclo[7.2.1.0(1,6)]dodecan-11-one
External chemical identifiers:
CID:CID_586435
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
9-Ethoxy-10-oxatricyclo[7.2.1.0(1,6)]dodecan-11-one
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 224.3
Log P RDKit 2.64
Topological polar surface area (Å2) RDKit 35.53
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 13
Number of heavy atoms RDKit 16
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 3
Stereochemical complexity RDKit 0.23
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 12
Shape complexity RDKit 0.92
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 2
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 3
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 3
Number of saturated carbocycles RDKit 2
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 3
Number of Smallest Set of Smallest Rings (SSSR) RDKit 3
9-Ethoxy-10-oxatricyclo[7.2.1.0(1,6)]dodecan-11-one
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 0.68
9-Ethoxy-10-oxatricyclo[7.2.1.0(1,6)]dodecan-11-one
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.72
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