5-METHYLFURFURYL ALCOHOL
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 5-METHYLFURFURYL ALCOHOL |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 3857-25-8 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 520911 |
| IUPAC Name | (5-methylfuran-2-yl)methanol |
| InChI | InChI=1S/C6H8O2/c1-5-2-3-6(4-7)8-5/h2-3,7H,4H2,1H3 |
| InChI Key | VOZFDEJGHQWZHU-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC=C(O1)CO |
| Molecular Formula | C6H8O2 |
| Wikipedia | 5-methylfurfuryl alcohol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 112.128 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 72.9 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 C A A A C A S g k A I y B I A A B k C I A K B S A A I C C A A k I A A I i A F G C M g N N j K E N R q C W S C k w B E L u Y e I Z A Q 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 A = = |
| Topological Polar Surface Area | 33.4 |
| Monoisotopic Mass | 112.052 |
| Exact Mass | 112.052 |
| XLogP3 | None |
| XLogP3-AA | 0.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9863 |
| Human Intestinal Absorption | HIA+ | 0.9931 |
| Caco-2 Permeability | Caco2+ | 0.6223 |
| P-glycoprotein Substrate | Non-substrate | 0.7875 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8592 |
| Non-inhibitor | 0.7213 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8229 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5670 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7744 |
| CYP450 2D6 Substrate | Non-substrate | 0.8577 |
| CYP450 3A4 Substrate | Non-substrate | 0.7204 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5963 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8382 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9537 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6700 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9687 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7180 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9151 |
| Non-inhibitor | 0.9000 | |
| AMES Toxicity | Non AMES toxic | 0.7993 |
| Carcinogens | Non-carcinogens | 0.6813 |
| Fish Toxicity | Low FHMT | 0.9733 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5135 |
| Honey Bee Toxicity | High HBT | 0.6389 |
| Biodegradation | Ready biodegradable | 0.9526 |
| Acute Oral Toxicity | III | 0.4711 |
| Carcinogenicity (Three-class) | Danger | 0.6865 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.5343 | LogS |
| Caco-2 Permeability | 1.2351 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9210 | LD50, mol/kg |
| Fish Toxicity | 3.0557 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6631 | 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 - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Alcohol - 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