IMPPAT Phytochemical information: 
1-Isopropyl-4-methylenebicyclo[3.1.0]hex-2-ene
1-Isopropyl-4-methylenebicyclo[3.1.0]hex-2-ene
Summary

SMILES: CC(C12C=CC(=C)C2C1)C
InChI: InChI=1S/C10H14/c1-7(2)10-5-4-8(3)9(10)6-10/h4-5,7,9H,3,6H2,1-2H3
InChIKey: LBVRQJWOZIMWNY-UHFFFAOYSA-N
DeepSMILES: CCCC=CC=C)C5C6))))))C
Scaffold Graph/Node/Bond level: C=C1C=CC2CC12
Scaffold Graph/Node level: CC1CCC2CC12
Scaffold Graph level: CC1CCC2CC12
Functional groups: C=C1C=CCC1
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: Monoterpenoids
NP Classifier Class: Thujane monoterpenoids
Synonymous chemical names:
dehydrosabinene, thuja- 2,4(10)-diene, 2.4(10)-thujadiene, thuja-2,4(10)-tiene, thuja-2,4(10)-diene, thuja-2,4-(10)-diene, Thuja-2,4(10)-diene
External chemical identifiers:
CID:CID_524198; SureChEMBL:SCHEMBL14837187
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
1-Isopropyl-4-methylenebicyclo[3.1.0]hex-2-ene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 134.22
Log P RDKit 2.77
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 10
Number of heavy atoms RDKit 10
Number of heteroatoms RDKit 0
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 2
Stereochemical complexity RDKit 0.2
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 6
Shape complexity RDKit 0.6
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 2
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 1
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
1-Isopropyl-4-methylenebicyclo[3.1.0]hex-2-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 1
Ghose rule RDKit Failed
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 0.52
1-Isopropyl-4-methylenebicyclo[3.1.0]hex-2-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 -4.97
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No