IMPPAT Phytochemical information: 
6,7-Dimethoxy-2-(2-(4-methoxyphenyl)ethyl)chromone

6,7-Dimethoxy-2-(2-(4-methoxyphenyl)ethyl)chromone
Summary

SMILES: COc1ccc(cc1)CCc1cc(=O)c2c(o1)cc(c(c2)OC)OC
InChI: InChI=1S/C20H20O5/c1-22-14-7-4-13(5-8-14)6-9-15-10-17(21)16-11-19(23-2)20(24-3)12-18(16)25-15/h4-5,7-8,10-12H,6,9H2,1-3H3
InChIKey: WYSWREVQEJRZIQ-UHFFFAOYSA-N
DeepSMILES: COcccccc6))CCccc=O)cco6)cccc6)OC)))OC
Scaffold Graph/Node/Bond level: O=c1cc(CCc2ccccc2)oc2ccccc12
Scaffold Graph/Node level: OC1CC(CCC2CCCCC2)OC2CCCCC12
Scaffold Graph level: CC1CC(CCC2CCCCC2)CC2CCCCC12
Functional groups: cOC; c=O; coc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Benzopyrans
ClassyFire Subclass: 1-benzopyrans
NP Classifier Biosynthetic pathway: Polyketides
NP Classifier Superclass: Chromanes
NP Classifier Class: Chromones
Synonymous chemical names:
6,7-dimethoxy-2-[2-(4-methoxyphenyl)ethyl] chromone
External chemical identifiers:
CID:CID_195226
Chemical structure download


6,7-Dimethoxy-2-(2-(4-methoxyphenyl)ethyl)chromone
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 340.38
Log P RDKit 3.6
Topological polar surface area (Å2) RDKit 57.9
Number of hydrogen bond acceptors RDKit 5
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 20
Number of heavy atoms RDKit 25
Number of heteroatoms RDKit 5
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 15
Number of sp3 hybridized carbon atoms RDKit 5
Shape complexity RDKit 0.25
Number of rotatable bonds RDKit 6
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 2
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 3
Total number of rings RDKit 3
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 3


6,7-Dimethoxy-2-(2-(4-methoxyphenyl)ethyl)chromone
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 Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.69


6,7-Dimethoxy-2-(2-(4-methoxyphenyl)ethyl)chromone
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.76
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 Yes
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME No