IMPPAT Phytochemical information: 
1H-Cycloprop[e]azulene, decahydro-1,1,4,7-tetramethyl-
1H-Cycloprop[e]azulene, decahydro-1,1,4,7-tetramethyl-
Summary

SMILES: CC1CCC2C1C1C(C1(C)C)CCC2C
InChI: InChI=1S/C15H26/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9-14H,5-8H2,1-4H3
InChIKey: UIDUJXXQMGYOIN-UHFFFAOYSA-N
DeepSMILES: CCCCCC5CCC3C)C))CCC7C
Scaffold Graph/Node/Bond level: C1CC2CCCC2C2CC2C1
Scaffold Graph/Node level: C1CC2CCCC2C2CC2C1
Scaffold Graph level: C1CC2CCCC2C2CC2C1
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
Synonymous chemical names:
aromadendrane, 1,1,4,7-Tetramethyl-1a,2,3,4,4a,5,6,7,7a,7b-decahydrocyclopropa[e]azulene
External chemical identifiers:
CID:CID_520381
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
1H-Cycloprop[e]azulene, decahydro-1,1,4,7-tetramethyl-
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 206.37
Log P RDKit 4.35
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 6
Stereochemical complexity RDKit 0.4
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 15
Shape complexity RDKit 1
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 3
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 3
Number of Smallest Set of Smallest Rings (SSSR) RDKit 3
1H-Cycloprop[e]azulene, decahydro-1,1,4,7-tetramethyl-
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 0.552512
1H-Cycloprop[e]azulene, decahydro-1,1,4,7-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 -3.64
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No