3-(5-METHYL-2-FURYL)-BUTANAL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 3-(5-METHYL-2-FURYL)-BUTANAL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 31704-80-0 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 3578033 |
| IUPAC Name | 3-(5-methylfuran-2-yl)butanal |
| InChI | InChI=1S/C9H12O2/c1-7(5-6-10)9-4-3-8(2)11-9/h3-4,6-7H,5H2,1-2H3 |
| InChI Key | DFSVNSCDOZSUCT-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC=C(O1)C(C)CC=O |
| Molecular Formula | C9H12O2 |
| Wikipedia | 3-(5-methyl-2-furyl)butanal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 152.193 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 134.0 |
| 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 A A A A A A A A A A A A B g A A A G g A A A A A A D Q S g k A I y B I A A B E C I A K h S g A A C C A A k I A A I i A E G C M g M J j K E N R q C G S C k w B E I q Y e L y P C O A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 30.2 |
| Monoisotopic Mass | 152.084 |
| Exact Mass | 152.084 |
| XLogP3 | None |
| XLogP3-AA | 1.4 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9929 |
| Human Intestinal Absorption | HIA+ | 0.9974 |
| Caco-2 Permeability | Caco2+ | 0.7643 |
| P-glycoprotein Substrate | Non-substrate | 0.7573 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8047 |
| Non-inhibitor | 0.7432 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8752 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5989 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8115 |
| CYP450 2D6 Substrate | Non-substrate | 0.8761 |
| CYP450 3A4 Substrate | Non-substrate | 0.7035 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5319 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8783 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9153 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6361 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9421 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7256 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8859 |
| Non-inhibitor | 0.9532 | |
| AMES Toxicity | Non AMES toxic | 0.9117 |
| Carcinogens | Non-carcinogens | 0.6008 |
| Fish Toxicity | Low FHMT | 0.7311 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9898 |
| Honey Bee Toxicity | High HBT | 0.6977 |
| Biodegradation | Ready biodegradable | 0.8696 |
| Acute Oral Toxicity | III | 0.7623 |
| Carcinogenicity (Three-class) | Warning | 0.4269 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3706 | LogS |
| Caco-2 Permeability | 1.6066 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8494 | LD50, mol/kg |
| Fish Toxicity | 1.3708 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1635 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Heteroaromatic compounds |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Heteroaromatic compounds |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Heteroaromatic compound - Furan - Alpha-hydrogen aldehyde - Oxacycle - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. |
From ClassyFire