IMPPAT Phytochemical information: 
1H-Cyclopropa[a]naphthalene, 1a,2,3,3a,4,5,7a,7b-octahydro-1,1,3a,7-tetramethyl-
1H-Cyclopropa[a]naphthalene, 1a,2,3,3a,4,5,7a,7b-octahydro-1,1,3a,7-tetramethyl-
Summary

SMILES: CC1=CCCC2(C1C1C(C1(C)C)CC2)C
InChI: InChI=1S/C15H24/c1-10-6-5-8-15(4)9-7-11-13(12(10)15)14(11,2)3/h6,11-13H,5,7-9H2,1-4H3
InChIKey: OULROVQTHHSDPX-UHFFFAOYSA-N
DeepSMILES: CC=CCCCC6CCC3C)C))CC6)))))C
Scaffold Graph/Node/Bond level: C1=CC2C(CC1)CCC1CC12
Scaffold Graph/Node level: C1CCC2C(C1)CCC1CC12
Scaffold Graph level: C1CCC2C(C1)CCC1CC12
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: Sesquiterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Sesquiterpenoids
NP Classifier Class: Aromadendrane sesquiterpenoids|Cycloeudesmane sesquiterpenoids
Synonymous chemical names:
α-maaliene, 1H-Cyclopropa[a]naphthalene, 1a,2,3,3a,4,5,7a,7b-octahydro-1,1,3a,7-tetramethyl-
External chemical identifiers:
CID:CID_12312615
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
1H-Cyclopropa[a]naphthalene, 1a,2,3,3a,4,5,7a,7b-octahydro-1,1,3a,7-tetramethyl-
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 204.36
Log P RDKit 4.42
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 4
Stereochemical complexity RDKit 0.27
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
1H-Cyclopropa[a]naphthalene, 1a,2,3,3a,4,5,7a,7b-octahydro-1,1,3a,7-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 0.51
1H-Cyclopropa[a]naphthalene, 1a,2,3,3a,4,5,7a,7b-octahydro-1,1,3a,7-tetramethyl-
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 -4.27
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