IMPPAT Phytochemical information: 
Dibenzoylmethane
Dibenzoylmethane
Summary

SMILES: O=C(c1ccccc1)CC(=O)c1ccccc1
InChI: InChI=1S/C15H12O2/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13/h1-10H,11H2
InChIKey: NZZIMKJIVMHWJC-UHFFFAOYSA-N
DeepSMILES: O=Ccccccc6))))))CC=O)cccccc6
Scaffold Graph/Node/Bond level: O=C(CC(=O)c1ccccc1)c1ccccc1
Scaffold Graph/Node level: OC(CC(O)C1CCCCC1)C1CCCCC1
Scaffold Graph level: CC(CC(C)C1CCCCC1)C1CCCCC1
Functional groups: 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:
dibenzoylmethane
External chemical identifiers:
CID:CID_8433; ChEMBL:CHEMBL371523; ChEBI:CHEBI:75417; ZINC:ZINC000004530702; FDASRS:ANS7ME8OKC; SureChEMBL:SCHEMBL39582; MolPort-001-759-976
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Dibenzoylmethane
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 224.26
Log P RDKit 3.14
Topological polar surface area (Å2) RDKit 34.14
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 15
Number of heavy atoms RDKit 17
Number of heteroatoms RDKit 2
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 14
Number of sp3 hybridized carbon atoms RDKit 1
Shape complexity RDKit 0.07
Number of rotatable bonds RDKit 4
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
Dibenzoylmethane
Drug-likeness
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 0.590232
Dibenzoylmethane
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 -5.52
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No
Dibenzoylmethane
Phytochemical - Human target proteins supported by experimental evidence associations
Human target proteins supported by experimental evidence
IMPPAT target identifierGene identifierHGNC symbolEntrez Gene identifierSource
TAR_EXP_001230ENSG00000100030MAPK15594NPASS
TAR_EXP_001206ENSG00000042088TDP155775NPASS
TAR_EXP_000616ENSG00000111700SLCO1B328234ChEMBL, NPASS
TAR_EXP_000701ENSG00000164120HPGD3248NPASS
TAR_EXP_000773ENSG00000169083AR367NPASS
TAR_EXP_000786ENSG00000177606JUN3725NPASS
TAR_EXP_000853ENSG00000276155MAPT4137NPASS
TAR_EXP_000880ENSG00000118058KMT2A4297NPASS
TAR_EXP_000881ENSG00000087085ACHE43BindingDB, ChEMBL, NPASS
TAR_EXP_000966ENSG00000116044NFE2L24780ChEMBL, NPASS
TAR_EXP_000968ENSG00000109320NFKB14790NPASS
TAR_EXP_000061ENSG00000134538SLCO1B110599ChEMBL, NPASS
TAR_EXP_000065ENSG00000198848CES11066ChEMBL, NPASS
TAR_EXP_000097ENSG00000108468CBX110951NPASS
TAR_EXP_000280ENSG00000160868CYP3A41576NPASS
TAR_EXP_000819ENSG00000235268KDM4E390245NPASS
TAR_EXP_001343ENSG00000114200BCHE590BindingDB, ChEMBL, NPASS
TAR_EXP_000503ENSG00000161905ALOX15246NPASS
TAR_EXP_000604ENSG00000112164GLP1R2740NPASS
TAR_EXP_000614ENSG00000087460GNAS2778NPASS
TAR_EXP_001828ENSG00000172831CES28824ChEMBL, NPASS
TAR_EXP_001923ENSG00000066135KDM4A9682NPASS
TAR_EXP_001547ENSG00000275349SMN16606ChEMBL, NPASS
TAR_EXP_000567ENSG00000177628GBA12629NPASS
TAR_EXP_001663ENSG00000162607USP17398NPASS