3-(3,4-METHYLENEDIOXYPHENYL)-2-METHYLPROPANAL
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 3-(3,4-METHYLENEDIOXYPHENYL)-2-METHYLPROPANAL |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 1205-17-0 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 64805 |
| IUPAC Name | 3-(1,3-benzodioxol-5-yl)-2-methylpropanal |
| InChI | InChI=1S/C11H12O3/c1-8(6-12)4-9-2-3-10-11(5-9)14-7-13-10/h2-3,5-6,8H,4,7H2,1H3 |
| InChI Key | BOPPSUHPZARXTH-UHFFFAOYSA-N |
| Canonical SMILES | CC(CC1=CC2=C(C=C1)OCO2)C=O |
| Molecular Formula | C11H12O3 |
| Wikipedia | 3-(3,4-methylenedioxyphenyl)-2-methylpropanal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 192.214 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 205.0 |
| 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 Q S g m A M y D o A A B A C I A i h S g A A C C A A g I A A I i A E G i I g d J j K E M R q g M C I k w B E O q A e I y P C O I A A B A A A A Q A B A A A I A A A C A A A A A A A A A A A = = |
| Topological Polar Surface Area | 35.5 |
| Monoisotopic Mass | 192.079 |
| Exact Mass | 192.079 |
| 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+ | 0.9659 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6636 |
| P-glycoprotein Substrate | Non-substrate | 0.6846 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8299 |
| Non-inhibitor | 0.5651 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8682 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7343 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8308 |
| CYP450 2D6 Substrate | Non-substrate | 0.8690 |
| CYP450 3A4 Substrate | Non-substrate | 0.6832 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9164 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5136 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.5615 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5792 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5776 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6430 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9687 |
| Non-inhibitor | 0.9628 | |
| AMES Toxicity | Non AMES toxic | 0.9199 |
| Carcinogens | Non-carcinogens | 0.8608 |
| Fish Toxicity | High FHMT | 0.8377 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9710 |
| Honey Bee Toxicity | High HBT | 0.6979 |
| Biodegradation | Ready biodegradable | 0.8158 |
| Acute Oral Toxicity | III | 0.8079 |
| Carcinogenicity (Three-class) | Warning | 0.5056 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.4808 | LogS |
| Caco-2 Permeability | 1.4938 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5693 | LD50, mol/kg |
| Fish Toxicity | 1.1564 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3870 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzodioxoles |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzodioxoles |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzodioxole - Benzenoid - Oxacycle - Acetal - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. |
From ClassyFire