IMPPAT Phytochemical information: 
3-Methyl-2-(2-methylpropyl)furan

3-Methyl-2-(2-methylpropyl)furan
Summary

SMILES: CC(Cc1occc1C)C
InChI: InChI=1S/C9H14O/c1-7(2)6-9-8(3)4-5-10-9/h4-5,7H,6H2,1-3H3
InChIKey: YDLMQUUAXXAXOE-UHFFFAOYSA-N
DeepSMILES: CCCcoccc5C)))))))C
Scaffold Graph/Node/Bond level: c1ccoc1
Scaffold Graph/Node level: C1CCOC1
Scaffold Graph level: C1CCCC1
Functional groups: coc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Heteroaromatic compounds
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Monoterpenoids
NP Classifier Class: Acyclic monoterpenoids
Synonymous chemical names:
3-methyl-2-(2-methylpropyl)furan
External chemical identifiers:
CID:CID_13153916; SureChEMBL:SCHEMBL21858121
Chemical structure download


3-Methyl-2-(2-methylpropyl)furan
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 138.21
Log P RDKit 2.79
Topological polar surface area (Å2) RDKit 13.14
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 9
Number of heavy atoms RDKit 10
Number of heteroatoms RDKit 1
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 5
Shape complexity RDKit 0.56
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 1
Total number of rings RDKit 1
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1


3-Methyl-2-(2-methylpropyl)furan
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 1
Ghose filter RDKit Failed
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 0.612105


3-Methyl-2-(2-methylpropyl)furan
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 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No