IMPPAT Phytochemical information: 
(1S,6S,7R)-2,6,8,8-Tetramethyltricyclo[5.2.2.01,6]undec-2-ene
(1S,6S,7R)-2,6,8,8-Tetramethyltricyclo[5.2.2.01,6]undec-2-ene
Summary

SMILES: CC1=CCC[C@@]2([C@@]31CC[C@@H]2C(C3)(C)C)C
InChI: InChI=1S/C15H24/c1-11-6-5-8-14(4)12-7-9-15(11,14)10-13(12,2)3/h6,12H,5,7-10H2,1-4H3/t12-,14+,15+/m1/s1
InChIKey: ZCJQJJWNFDNQGZ-SNPRPXQTSA-N
DeepSMILES: CC=CCC[C@@][C@]6CC[C@@H]5CC6)C)C))))))C
Scaffold Graph/Node/Bond level: C1=CC23CCC(CC2)C3CC1
Scaffold Graph/Node level: C1CCC23CCC(CC2)C3C1
Scaffold Graph level: C1CCC23CCC(CC2)C3C1
Functional groups: CC=C(C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Monoterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Sesquiterpenoids
NP Classifier Class: Clovane sesquiterpenoids
Synonymous chemical names:
α-neo-clovene, α-neoclovene, alpha-neoclovene, neoclovenes,alpha-, α-neoclovene*, (-)-alpha-Neoclovene
External chemical identifiers:
CID:CID_15973057; ZINC:ZINC000086042036
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
(1S,6S,7R)-2,6,8,8-Tetramethyltricyclo[5.2.2.01,6]undec-2-ene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 204.36
Log P RDKit 4.56
Topological polar surface area (Å2) RDKit 0
Number of hydrogen bond acceptors RDKit 0
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 15
Number of heavy atoms RDKit 15
Number of heteroatoms RDKit 0
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 3
Stereochemical complexity RDKit 0.2
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 2
Number of sp3 hybridized carbon atoms RDKit 13
Shape complexity RDKit 0.87
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 3
Number of aliphatic heterocycles RDKit 0
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 0
Number of saturated rings RDKit 2
Number of Smallest Set of Smallest Rings (SSSR) RDKit 3
(1S,6S,7R)-2,6,8,8-Tetramethyltricyclo[5.2.2.01,6]undec-2-ene
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 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.50741
(1S,6S,7R)-2,6,8,8-Tetramethyltricyclo[5.2.2.01,6]undec-2-ene
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 No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -4.06
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No