Secondary metabolite: Tetrachloropyrocatechol methyl ether



Tetrachloropyrocatechol methyl ether
Summary
Molecular formula: C7H4Cl4O2
SMILES: COc1c(O)c(Cl)c(c(c1Cl)Cl)Cl
InChI: InChI=1S/C7H4Cl4O2/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h12H,1H3
InChIKey: YZZVKLJKDFFSFL-UHFFFAOYSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Benzenoids
Class: Phenols
Sub class: Methoxyphenols
Synonymous chemical names:
tetrachloropyrocatechol methyl ether
Chemical structure download



Tetrachloropyrocatechol methyl ether
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 261.92
Log P RDKit 4.01
Topological polar surface area (Å2) RDKit 29.46
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 7
Number of heavy atoms RDKit 13
Number of heteroatoms RDKit 6
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 1
Fraction of sp3 hybridized carbon atoms (Fsp3) RDKit 0.14
Shape complexity RDKit 0.14
Number of rotatable bonds SwissADME 1
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 1
Total number of rings RDKit 1
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 1



Tetrachloropyrocatechol methyl ether
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 1
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer’s 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Number of Leadlikeness violations SwissADME 1
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.61



Tetrachloropyrocatechol methyl ether
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately 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 -4.64
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No



Tetrachloropyrocatechol methyl ether
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000311032CASP3700
The human target proteins were predicted using STITCH, a database of Chemical-Protein interactions.

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