IMPPAT Phytochemical information: 
7-Methoxy-2-methyl-3-phenyl-4H-chromen-4-one

7-Methoxy-2-methyl-3-phenyl-4H-chromen-4-one
Summary

SMILES: COc1ccc2c(c1)oc(c(c2=O)c1ccccc1)C
InChI: InChI=1S/C17H14O3/c1-11-16(12-6-4-3-5-7-12)17(18)14-9-8-13(19-2)10-15(14)20-11/h3-10H,1-2H3
InChIKey: XRGWZIGGCNSFRY-UHFFFAOYSA-N
DeepSMILES: COcccccc6)occc6=O))cccccc6)))))))C
Scaffold Graph/Node/Bond level: O=c1c(-c2ccccc2)coc2ccccc12
Scaffold Graph/Node level: OC1C(C2CCCCC2)COC2CCCCC21
Scaffold Graph level: CC1C2CCCCC2CCC1C1CCCCC1
Functional groups: coc; cOC; c=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketides
ClassyFire Class: Isoflavonoids
ClassyFire Subclass: O-methylated isoflavonoids
NP Classifier Biosynthetic pathway: Polyketides|Shikimates and Phenylpropanoids
NP Classifier Superclass: Isoflavonoids
Synonymous chemical names:
flavone, iso, 7-methoxy-2-methyl, 7-methoxy-2-methylisoflavone
External chemical identifiers:
CID:CID_354368; ChEMBL:CHEMBL1322285; ChEBI:CHEBI:172507; ZINC:ZINC000000520945; SureChEMBL:SCHEMBL3204569; MolPort-000-218-676
Chemical structure download


7-Methoxy-2-methyl-3-phenyl-4H-chromen-4-one
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 266.3
Log P RDKit 3.78
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 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 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 2
Shape complexity RDKit 0.12
Number of rotatable bonds RDKit 2
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


7-Methoxy-2-methyl-3-phenyl-4H-chromen-4-one
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 0.71


7-Methoxy-2-methyl-3-phenyl-4H-chromen-4-one
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 -5.49
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