IMPPAT Phytochemical information: 
decahydro-1,1,7-trimethylspiro[4H-cycloprop[e]azulene-4,2'-oxirane]
decahydro-1,1,7-trimethylspiro[4H-cycloprop[e]azulene-4,2'-oxirane]
Summary

SMILES: CC1CCC2C1C1C(C1(C)C)CCC12OC1
InChI: InChI=1S/C15H24O/c1-9-4-5-10-12(9)13-11(14(13,2)3)6-7-15(10)8-16-15/h9-13H,4-8H2,1-3H3
InChIKey: XPGWKKLDFXNBPJ-UHFFFAOYSA-N
DeepSMILES: CCCCCC5CCC3C)C))CCC7OC3
Scaffold Graph/Node/Bond level: C1CC2C3CC3CCC3(CO3)C2C1
Scaffold Graph/Node level: C1CC2C3CC3CCC3(CO3)C2C1
Scaffold Graph level: C1CC2C3CC3CCC3(CC3)C2C1
Functional groups: CC1(C)CO1
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:
decahydro-1,1,7-trimethylspiro[4H-cycloprop[e]azulene-4,2'-oxirane]
External chemical identifiers:
CID:CID_528759
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
decahydro-1,1,7-trimethylspiro[4H-cycloprop[e]azulene-4,2'-oxirane]
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 220.36
Log P RDKit 3.48
Topological polar surface area (Å2) RDKit 12.53
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 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 1
Number of aliphatic rings RDKit 4
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 4
Number of saturated carbocycles RDKit 3
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 4
Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
decahydro-1,1,7-trimethylspiro[4H-cycloprop[e]azulene-4,2'-oxirane]
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 0.57
decahydro-1,1,7-trimethylspiro[4H-cycloprop[e]azulene-4,2'-oxirane]
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 -5.03
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
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