IMPPAT Phytochemical information: 
4,7-Dimethylbenzofuran

4,7-Dimethylbenzofuran
Summary

SMILES: Cc1ccc(c2c1occ2)C
InChI: InChI=1S/C10H10O/c1-7-3-4-8(2)10-9(7)5-6-11-10/h3-6H,1-2H3
InChIKey: PFXVPEGRXODMIQ-UHFFFAOYSA-N
DeepSMILES: Ccccccc6occ5)))))C
Scaffold Graph/Node/Bond level: c1ccc2occc2c1
Scaffold Graph/Node level: C1CCC2OCCC2C1
Scaffold Graph level: C1CCC2CCCC2C1
Functional groups: coc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Benzofurans
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Coumarins
NP Classifier Class: Furocoumarins
Synonymous chemical names:
4,7-dimethylbenzofuran
External chemical identifiers:
CID:CID_33109; ChEBI:CHEBI:89720; ZINC:ZINC000005781270; FDASRS:VZF5S5L4YY; SureChEMBL:SCHEMBL806473
Chemical structure download


4,7-Dimethylbenzofuran
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 146.19
Log P RDKit 3.05
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 10
Number of heavy atoms RDKit 11
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 8
Number of sp3 hybridized carbon atoms RDKit 2
Shape complexity RDKit 0.2
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 2
Total number of rings RDKit 2
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 2


4,7-Dimethylbenzofuran
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 0.56


4,7-Dimethylbenzofuran
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Moderately 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