IMPPAT Phytochemical information: 
2,4'-Dihydroxy-4-methoxydihydrochalcone
2,4'-Dihydroxy-4-methoxydihydrochalcone
Summary

SMILES: COc1ccc(c(c1)O)CCC(=O)c1ccc(cc1)O
InChI: InChI=1S/C16H16O4/c1-20-14-8-4-12(16(19)10-14)5-9-15(18)11-2-6-13(17)7-3-11/h2-4,6-8,10,17,19H,5,9H2,1H3
InChIKey: RORZHTZYZDZJKG-UHFFFAOYSA-N
DeepSMILES: COcccccc6)O))CCC=O)cccccc6))O
Scaffold Graph/Node/Bond level: O=C(CCc1ccccc1)c1ccccc1
Scaffold Graph/Node level: OC(CCC1CCCCC1)C1CCCCC1
Scaffold Graph level: CC(CCC1CCCCC1)C1CCCCC1
Functional groups: cOC; cO; cC(C)=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketides
ClassyFire Class: Linear 1,3-diarylpropanoids
ClassyFire Subclass: Chalcones and dihydrochalcones
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Chalcones
Synonymous chemical names:
24-dihydroxy-4-methoxydihydrochalcone
External chemical identifiers:
CID:CID_14157883; ChEMBL:CHEMBL1081513; SureChEMBL:SCHEMBL4316064
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
2,4'-Dihydroxy-4-methoxydihydrochalcone
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 272.3
Log P RDKit 2.92
Topological polar surface area (Å2) RDKit 66.76
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 16
Number of heavy atoms RDKit 20
Number of heteroatoms RDKit 4
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 13
Number of sp3 hybridized carbon atoms RDKit 3
Shape complexity RDKit 0.19
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 2
Number of aromatic heterocycles RDKit 0
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
2,4'-Dihydroxy-4-methoxydihydrochalcone
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 0.82
2,4'-Dihydroxy-4-methoxydihydrochalcone
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 -6.00
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 Yes
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME No