PHTHALIDE
Relevant Data
Flavouring Substances Approved by European Union:
General Information
| Mainterm | PHTHALIDE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 87-41-2 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6885 |
| IUPAC Name | 3H-2-benzofuran-1-one |
| InChI | InChI=1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2 |
| InChI Key | WNZQDUSMALZDQF-UHFFFAOYSA-N |
| Canonical SMILES | C1C2=CC=CC=C2C(=O)O1 |
| Molecular Formula | C8H6O2 |
| Wikipedia | phthalide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 134.134 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 153.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B w M A A A A A A A A A A A A A A A A A A A A S A A A A A w A A A A A A A A A E g B A A A A G g A A A A A A D A C g m A I w C I A A B A C I A i D S C A A C A A A k A A A I i A E A C M g I J j K A N R i C M Q A k w A E I q Y e K y K C O g A A A A A A Q A A A A A A A A A C A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 134.037 |
| Exact Mass | 134.037 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9825 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7301 |
| P-glycoprotein Substrate | Non-substrate | 0.7879 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9583 |
| Non-inhibitor | 0.9726 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8336 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4656 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7880 |
| CYP450 2D6 Substrate | Non-substrate | 0.8841 |
| CYP450 3A4 Substrate | Non-substrate | 0.7468 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8237 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7694 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9111 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6247 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9848 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8970 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9679 |
| Non-inhibitor | 0.9728 | |
| AMES Toxicity | Non AMES toxic | 0.7101 |
| Carcinogens | Non-carcinogens | 0.9320 |
| Fish Toxicity | High FHMT | 0.7175 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9488 |
| Honey Bee Toxicity | High HBT | 0.7936 |
| Biodegradation | Ready biodegradable | 0.9061 |
| Acute Oral Toxicity | III | 0.8353 |
| Carcinogenicity (Three-class) | Non-required | 0.6466 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.1695 | LogS |
| Caco-2 Permeability | 1.7606 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8847 | LD50, mol/kg |
| Fish Toxicity | 1.2273 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0235 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Isocoumarans |
| Subclass | Isobenzofuranones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phthalides |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Phthalide - Benzenoid - Lactone - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phthalides. These are compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,. |
From ClassyFire