IMPPAT Phytochemical information: 
4,7-Dimethoxy-2-methyl-2,3-dihydro-1H-inden-1-one

4,7-Dimethoxy-2-methyl-2,3-dihydro-1H-inden-1-one
Summary

SMILES: COc1ccc(c2c1C(=O)C(C2)C)OC
InChI: InChI=1S/C12H14O3/c1-7-6-8-9(14-2)4-5-10(15-3)11(8)12(7)13/h4-5,7H,6H2,1-3H3
InChIKey: PJJMKVJLFRGNKC-UHFFFAOYSA-N
DeepSMILES: COcccccc6C=O)CC5)C)))))OC
Scaffold Graph/Node/Bond level: O=C1CCc2ccccc21
Scaffold Graph/Node level: OC1CCC2CCCCC12
Scaffold Graph level: CC1CCC2CCCCC12
Functional groups: cC(=O)C; cOC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Indanes
ClassyFire Subclass: Indanones
NP Classifier Biosynthetic pathway: Polyketides
Synonymous chemical names:
4,7-dimethoxy-2-methylindan-1-one
External chemical identifiers:
CID:CID_609857; ChEMBL:CHEMBL423419; SureChEMBL:SCHEMBL11869676
Chemical structure download


4,7-Dimethoxy-2-methyl-2,3-dihydro-1H-inden-1-one
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 206.24
Log P RDKit 2.08
Topological polar surface area (Å2) RDKit 35.53
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 12
Number of heavy atoms RDKit 15
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.08
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 7
Number of sp3 hybridized carbon atoms RDKit 5
Shape complexity RDKit 0.42
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 0
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 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2


4,7-Dimethoxy-2-methyl-2,3-dihydro-1H-inden-1-one
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 0.742765


4,7-Dimethoxy-2-methyl-2,3-dihydro-1H-inden-1-one
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.01
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 No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No


4,7-Dimethoxy-2-methyl-2,3-dihydro-1H-inden-1-one
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_000881ENSG00000087085ACHE43BindingDB, ChEMBL