IMPPAT Phytochemical information: 
5-Methoxy-2,3-dihydro-1-benzofuran

5-Methoxy-2,3-dihydro-1-benzofuran
Summary

SMILES: COc1ccc2c(c1)CCO2
InChI: InChI=1S/C9H10O2/c1-10-8-2-3-9-7(6-8)4-5-11-9/h2-3,6H,4-5H2,1H3
InChIKey: BEUYIWOWEBGZHX-UHFFFAOYSA-N
DeepSMILES: COcccccc6)CCO5
Scaffold Graph/Node/Bond level: c1ccc2c(c1)CCO2
Scaffold Graph/Node level: C1CCC2OCCC2C1
Scaffold Graph level: C1CCC2CCCC2C1
Functional groups: cOC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Coumarans
Synonymous chemical names:
5-methoxy-2,3-dihydrobenzofuran
External chemical identifiers:
CID:CID_11116225; ZINC:ZINC000028580496; SureChEMBL:SCHEMBL3716710; MolPort-004-847-922
Chemical structure download


5-Methoxy-2,3-dihydro-1-benzofuran
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 150.18
Log P RDKit 1.63
Topological polar surface area (Å2) RDKit 18.46
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 9
Number of heavy atoms RDKit 11
Number of heteroatoms RDKit 2
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 6
Number of sp3 hybridized carbon atoms RDKit 3
Shape complexity RDKit 0.33
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 1
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


5-Methoxy-2,3-dihydro-1-benzofuran
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 0.605391


5-Methoxy-2,3-dihydro-1-benzofuran
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 -5.87
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