IMPPAT Phytochemical information: 
Scoparone
Scoparone
Summary

SMILES: COc1cc2oc(=O)ccc2cc1OC
InChI: InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3
InChIKey: GUAFOGOEJLSQBT-UHFFFAOYSA-N
DeepSMILES: COcccoc=O)ccc6cc%10OC
Scaffold Graph/Node/Bond level: O=c1ccc2ccccc2o1
Scaffold Graph/Node level: OC1CCC2CCCCC2O1
Scaffold Graph level: CC1CCC2CCCCC2C1
Functional groups: c=O; cOC; coc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketides
ClassyFire Class: Coumarins and derivatives
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Coumarins
NP Classifier Class: Simple coumarins
Synonymous chemical names:
6,7-dimethoxy-coumarin, 6,7-dimethoxycoumarin, 6,7-dimethoxycoumarin (ayapin), 6,7-dimethylaesculetin, 6,7-dimethylcoumarin, 6,7-dimethylesculetin, 67-dimethoxy-2h-1-benzopyran-2-one, 67-dimethoxycoumarin, aesculetin dimethyl ether, aesculetin dimethylether, aesculetin-6,7-dimethyl-ether, aesculetin-dimethyl-ether, escoparone, esculetin dimethyl ether, scoparone, scoparone (6,7-dimethoxycoumarin), scoparone(6,7-dimethoxycoumarin), scopoletin methyl ether
External chemical identifiers:
CID:8417; ChEMBL:CHEMBL325864; ChEBI:9055; ZINC:ZINC000000002067; FDASRS:H5841PDT4Y; SureChEMBL:SCHEMBL240777; MolPort-000-881-854
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Scoparone
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 0
Log P RDKit 0
Topological polar surface area (Å2) RDKit
Number of hydrogen bond acceptors RDKit
Number of hydrogen bond donors RDKit
Number of carbon atoms RDKit
Number of heavy atoms RDKit
Number of heteroatoms RDKit
Number of nitrogen atoms RDKit
Number of sulfur atoms RDKit
Number of chiral carbon atoms RDKit
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit
Number of sp2 hybridized carbon atoms RDKit
Number of sp3 hybridized carbon atoms RDKit
Shape complexity RDKit
Number of rotatable bonds RDKit
Number of aliphatic carbocycles RDKit
Number of aliphatic heterocycles RDKit
Number of aliphatic rings RDKit
Number of aromatic carbocycles RDKit
Number of aromatic heterocycles RDKit
Number of aromatic rings RDKit
Total number of rings RDKit
Number of saturated carbocycles RDKit
Number of saturated heterocycles RDKit
Number of saturated rings RDKit
Number of Smallest Set of Smallest Rings (SSSR) RDKit
Scoparone
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 0.7
Scoparone
ADMET 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 -6.34
Number of PAINS structural alerts SwissADME 0.0
Number of Brenk structural alerts SwissADME 1.0
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
Scoparone
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000220764DECR1836
ENSP00000327251NOS2733
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.