3-N-BUTYLPHTHALIDE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 3-N-BUTYLPHTHALIDE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 6066-49-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61361 |
| IUPAC Name | 3-butyl-3H-2-benzofuran-1-one |
| InChI | InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3 |
| InChI Key | HJXMNVQARNZTEE-UHFFFAOYSA-N |
| Canonical SMILES | CCCCC1C2=CC=CC=C2C(=O)O1 |
| Molecular Formula | C12H14O2 |
| Wikipedia | butylphthalide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 190.242 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 212.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 B S g m A I y 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 O 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 | 190.099 |
| Exact Mass | 190.099 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9763 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7632 |
| P-glycoprotein Substrate | Non-substrate | 0.5736 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8390 |
| Non-inhibitor | 0.8936 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8361 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.5621 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7294 |
| CYP450 2D6 Substrate | Non-substrate | 0.8166 |
| CYP450 3A4 Substrate | Non-substrate | 0.6017 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7157 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7287 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9429 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.7206 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9241 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8005 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8576 |
| Non-inhibitor | 0.9381 | |
| AMES Toxicity | Non AMES toxic | 0.7826 |
| Carcinogens | Non-carcinogens | 0.9283 |
| Fish Toxicity | High FHMT | 0.8686 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9693 |
| Honey Bee Toxicity | High HBT | 0.7585 |
| Biodegradation | Ready biodegradable | 0.7145 |
| Acute Oral Toxicity | III | 0.8482 |
| Carcinogenicity (Three-class) | Non-required | 0.5335 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.6624 | LogS |
| Caco-2 Permeability | 1.5987 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8613 | LD50, mol/kg |
| Fish Toxicity | 0.6422 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4276 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzofurans |
| Subclass | Benzofuranones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzofuranones |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Isobenzofuranone - Phthalide - Benzofuranone - Isocoumaran - 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 benzofuranones. These are organic compounds containing a benzene ring fused to a furanone. |
From ClassyFire