IMPPAT Phytochemical information: 
2-Phenetyloxy-5-pentyltetrahydrofuran

2-Phenetyloxy-5-pentyltetrahydrofuran
Summary

SMILES: CCCCCC1CCC(O1)Oc1ccccc1OCC
InChI: InChI=1S/C17H26O3/c1-3-5-6-9-14-12-13-17(19-14)20-16-11-8-7-10-15(16)18-4-2/h7-8,10-11,14,17H,3-6,9,12-13H2,1-2H3
InChIKey: QKTOMOAZHKTCIW-UHFFFAOYSA-N
DeepSMILES: CCCCCCCCCO5)Occcccc6OCC
Scaffold Graph/Node/Bond level: c1ccc(OC2CCCO2)cc1
Scaffold Graph/Node level: C1CCC(OC2CCCO2)CC1
Scaffold Graph level: C1CCC(CC2CCCC2)CC1
Functional groups: cOC(C)OC; cOC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Phenol ethers
Synonymous chemical names:
2-phenetyloxy-5-pentyltetrahydrofuran
External chemical identifiers:
CID:CID_129847688
Chemical structure download


2-Phenetyloxy-5-pentyltetrahydrofuran
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 278.39
Log P RDKit 4.55
Topological polar surface area (Å2) RDKit 27.69
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 17
Number of heavy atoms RDKit 20
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 2
Stereochemical complexity RDKit 0.12
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 6
Number of sp3 hybridized carbon atoms RDKit 11
Shape complexity RDKit 0.65
Number of rotatable bonds RDKit 8
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 1
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2


2-Phenetyloxy-5-pentyltetrahydrofuran
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 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.65


2-Phenetyloxy-5-pentyltetrahydrofuran
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately 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 -4.36
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 Yes
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No