IMPPAT Phytochemical information: 
1-Methyl-5-methylidene-9-propan-2-yltricyclo[4.4.0.02,8]dec-3-ene
1-Methyl-5-methylidene-9-propan-2-yltricyclo[4.4.0.02,8]dec-3-ene
Summary

SMILES: CC(C1CC2(C3C1CC2C(=C)C=C3)C)C
InChI: InChI=1S/C15H22/c1-9(2)12-8-15(4)13-6-5-10(3)14(15)7-11(12)13/h5-6,9,11-14H,3,7-8H2,1-2,4H3
InChIKey: QCLBLMICOAAQOH-UHFFFAOYSA-N
DeepSMILES: CCCCCCC5CC5C=C)C=C7)))))))C))))C
Scaffold Graph/Node/Bond level: C=C1C=CC2C3CCC2C1C3
Scaffold Graph/Node level: CC1CCC2C3CCC2C1C3
Scaffold Graph level: CC1CCC2C3CCC2C1C3
Functional groups: C=C(C)C=CC
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: Copaane sesquiterpenoids
Synonymous chemical names:
(+)-copadiene
External chemical identifiers:
CID:CID_91748745
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
1-Methyl-5-methylidene-9-propan-2-yltricyclo[4.4.0.02,8]dec-3-ene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 202.34
Log P RDKit 4.05
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 5
Stereochemical complexity RDKit 0.33
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 11
Shape complexity RDKit 0.73
Number of rotatable bonds RDKit 1
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
1-Methyl-5-methylidene-9-propan-2-yltricyclo[4.4.0.02,8]dec-3-ene
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 0.6
1-Methyl-5-methylidene-9-propan-2-yltricyclo[4.4.0.02,8]dec-3-ene
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 Low
Log Kp (Skin permeation, cm/s) SwissADME -4.35
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
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