IMPPAT Phytochemical information: 
Butanoic acid, 3-methyl-, 4-methylene-1-(1-methylethyl)bicyclo[3.1.0]hex-3-yl ester
Butanoic acid, 3-methyl-, 4-methylene-1-(1-methylethyl)bicyclo[3.1.0]hex-3-yl ester
Summary

SMILES: CC(CC(=O)OC1CC2(C(C1=C)C2)C(C)C)C
InChI: InChI=1S/C15H24O2/c1-9(2)6-14(16)17-13-8-15(10(3)4)7-12(15)11(13)5/h9-10,12-13H,5-8H2,1-4H3
InChIKey: PHHDSFRGHUTRPK-UHFFFAOYSA-N
DeepSMILES: CCCC=O)OCCCCC5=C))C3))CC)C))))))))C
Scaffold Graph/Node/Bond level: C=C1CCC2CC12
Scaffold Graph/Node level: CC1CCC2CC12
Scaffold Graph level: CC1CCC2CC12
Functional groups: COC(C)=O; C=C(C)C
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:
isovalerate-sabinol
External chemical identifiers:
CID:CID_91699469
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Butanoic acid, 3-methyl-, 4-methylene-1-(1-methylethyl)bicyclo[3.1.0]hex-3-yl ester
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 236.36
Log P RDKit 3.57
Topological polar surface area (Å2) RDKit 26.3
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 15
Number of heavy atoms RDKit 17
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 3
Stereochemical complexity RDKit 0.2
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 3
Number of sp3 hybridized carbon atoms RDKit 12
Shape complexity RDKit 0.8
Number of rotatable bonds RDKit 5
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 2
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 2
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
Butanoic acid, 3-methyl-, 4-methylene-1-(1-methylethyl)bicyclo[3.1.0]hex-3-yl ester
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 Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.550773
Butanoic acid, 3-methyl-, 4-methylene-1-(1-methylethyl)bicyclo[3.1.0]hex-3-yl ester
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 -5.16
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