Secondary metabolite: 1,4-Dimethoxy-2,3-methylenedioxy-5-methylbenzene



1,4-Dimethoxy-2,3-methylenedioxy-5-methylbenzene
Summary
Molecular formula: C10H12O4
SMILES: COc1cc(C)c(c2c1OCO2)OC
InChI: InChI=1S/C10H12O4/c1-6-4-7(11-2)9-10(8(6)12-3)14-5-13-9/h4H,5H2,1-3H3
InChIKey: RJXJHEYXZURDJH-UHFFFAOYSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Organoheterocyclic compounds
Class: Benzodioxoles
Synonymous chemical names:
1,4-dimethoxy-2,3-methylenedioxy-5-methylbenzene, 4,7-dimethoxy-5-methyl-l,3- benzodioxole
Chemical structure download



1,4-Dimethoxy-2,3-methylenedioxy-5-methylbenzene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 196.2
Log P RDKit 1.74
Topological polar surface area (Å2) RDKit 36.92
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 10
Number of heavy atoms RDKit 14
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 6
Number of sp3 hybridized carbon atoms RDKit 4
Fraction of sp3 hybridized carbon atoms (Fsp3) RDKit 0.4
Shape complexity RDKit 0.4
Number of rotatable bonds SwissADME 2
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
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



1,4-Dimethoxy-2,3-methylenedioxy-5-methylbenzene
Drug-likeness properties
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’s 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Number of Leadlikeness violations SwissADME 1
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.72



1,4-Dimethoxy-2,3-methylenedioxy-5-methylbenzene
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 -6.05
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




Designed by R.P. Vivek-Ananth, M Karthikeyan and Ajaya Kumar Sahoo