4,5,6,7-TETRAHYDRO-3,6-DIMETHYLBENZOFURAN
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 4,5,6,7-TETRAHYDRO-3,6-DIMETHYLBENZOFURAN |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 494-90-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 329983 |
| IUPAC Name | 3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran |
| InChI | InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3 |
| InChI Key | YGWKXXYGDYYFJU-UHFFFAOYSA-N |
| Canonical SMILES | CC1CCC2=C(C1)OC=C2C |
| Molecular Formula | C10H14O |
| Wikipedia | (+/-)-menthofuran |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 150.221 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 144.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w I 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 g A A A G g A A A A A A D Q S g m A I i B I A A B E C I A o h S g A A C C A A k I A A A i A E E C M g M J j K E N R q C G S C k w B E I q Q e I y P C O g A A A A A A A A A C A A A I A A B A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 13.1 |
| Monoisotopic Mass | 150.104 |
| Exact Mass | 150.104 |
| XLogP3 | None |
| XLogP3-AA | 3.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9913 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7437 |
| P-glycoprotein Substrate | Non-substrate | 0.5489 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8042 |
| Non-inhibitor | 0.5885 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7592 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4391 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8064 |
| CYP450 2D6 Substrate | Non-substrate | 0.7477 |
| CYP450 3A4 Substrate | Non-substrate | 0.5505 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6446 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8785 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8991 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5989 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9272 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7785 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6794 |
| Non-inhibitor | 0.6858 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.8723 |
| Fish Toxicity | High FHMT | 0.7970 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9737 |
| Honey Bee Toxicity | High HBT | 0.6688 |
| Biodegradation | Not ready biodegradable | 0.6357 |
| Acute Oral Toxicity | III | 0.7192 |
| Carcinogenicity (Three-class) | Non-required | 0.4967 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.1172 | LogS |
| Caco-2 Permeability | 1.4684 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7770 | LD50, mol/kg |
| Fish Toxicity | 0.2905 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9406 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Monoterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Aromatic monoterpenoids |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Menthofuran monoterpenoid - Bicyclic monoterpenoid - Aromatic monoterpenoid - Benzofuran - Heteroaromatic compound - Furan - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. |
From ClassyFire