IMPPAT Phytochemical information: 
Bicyclo[6.3.0]undec-1(8)-en-3-one, 2,2,5,5-tetramethyl-
Bicyclo[6.3.0]undec-1(8)-en-3-one, 2,2,5,5-tetramethyl-
Summary

SMILES: O=C1CC(C)(C)CCC2=C(C1(C)C)CCC2
InChI: InChI=1S/C15H24O/c1-14(2)9-8-11-6-5-7-12(11)15(3,4)13(16)10-14/h5-10H2,1-4H3
InChIKey: HMQOXQNOAWBPIS-UHFFFAOYSA-N
DeepSMILES: O=CCCC)C)CCC=CC8C)C))CCC5
Scaffold Graph/Node/Bond level: O=C1CCCCC2=C(CCC2)C1
Scaffold Graph/Node level: OC1CCCCC2CCCC2C1
Scaffold Graph level: CC1CCCCC2CCCC2C1
Functional groups: CC(=O)C; CC(=C(C)C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbonyl compounds
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Sesquiterpenoids
Synonymous chemical names:
Bicyclo[6.3.0]undec-1(8)-en-3-one, 2,2,5,5-tetramethyl-
External chemical identifiers:
CID:CID_585032
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Bicyclo[6.3.0]undec-1(8)-en-3-one, 2,2,5,5-tetramethyl-
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 220.36
Log P RDKit 4.27
Topological polar surface area (Å2) RDKit 17.07
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 15
Number of heavy atoms RDKit 16
Number of heteroatoms RDKit 1
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 3
Number of sp3 hybridized carbon atoms RDKit 12
Shape complexity RDKit 0.8
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 2
Number of aliphatic heterocycles RDKit 0
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
Bicyclo[6.3.0]undec-1(8)-en-3-one, 2,2,5,5-tetramethyl-
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 0.56
Bicyclo[6.3.0]undec-1(8)-en-3-one, 2,2,5,5-tetramethyl-
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.26
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