IMPPAT Phytochemical information: 
Phenethyl 2-furoate

Phenethyl 2-furoate
Summary

SMILES: O=C(c1ccco1)OCCc1ccccc1
InChI: InChI=1S/C13H12O3/c14-13(12-7-4-9-15-12)16-10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2
InChIKey: QKPSYARWSBJEDY-UHFFFAOYSA-N
DeepSMILES: O=Ccccco5)))))OCCcccccc6
Scaffold Graph/Node/Bond level: O=C(OCCc1ccccc1)c1ccco1
Scaffold Graph/Node level: OC(OCCC1CCCCC1)C1CCCO1
Scaffold Graph level: CC(CCCC1CCCCC1)C1CCCC1
Functional groups: cC(=O)OC; coc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Furans
ClassyFire Subclass: Furoic acid and derivatives
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
Synonymous chemical names:
2-phenylethyl 2-furoate
External chemical identifiers:
CID:CID_251531; ChEBI:CHEBI:174094; ZINC:ZINC000001697411; FDASRS:VWX2P7Q8FZ; SureChEMBL:SCHEMBL1532806
Chemical structure download


Phenethyl 2-furoate
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 216.24
Log P RDKit 2.68
Topological polar surface area (Å2) RDKit 39.44
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 13
Number of heavy atoms RDKit 16
Number of heteroatoms RDKit 3
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 11
Number of sp3 hybridized carbon atoms RDKit 2
Shape complexity RDKit 0.15
Number of rotatable bonds RDKit 5
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


Phenethyl 2-furoate
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 0.737437


Phenethyl 2-furoate
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 -5.41
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No