FURFURYL ALCOHOL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | FURFURYL ALCOHOL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 98-00-0 |
| Regnum |
175.105 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7361 |
| IUPAC Name | furan-2-ylmethanol |
| InChI | InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2 |
| InChI Key | XPFVYQJUAUNWIW-UHFFFAOYSA-N |
| Canonical SMILES | C1=COC(=C1)CO |
| Molecular Formula | C5H6O2 |
| Wikipedia | furfuryl alcohol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 98.101 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 54.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y 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 w B I A A B k C I A K h S g 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 a I J 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 A A = = |
| Topological Polar Surface Area | 33.4 |
| Monoisotopic Mass | 98.037 |
| Exact Mass | 98.037 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.9860 |
| Human Intestinal Absorption | HIA+ | 0.9915 |
| Caco-2 Permeability | Caco2+ | 0.6105 |
| P-glycoprotein Substrate | Non-substrate | 0.8399 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8962 |
| Non-inhibitor | 0.7808 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8206 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6026 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8216 |
| CYP450 2D6 Substrate | Non-substrate | 0.8766 |
| CYP450 3A4 Substrate | Non-substrate | 0.7840 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5642 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8558 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9452 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6408 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9853 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7538 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9221 |
| Non-inhibitor | 0.9416 | |
| AMES Toxicity | Non AMES toxic | 0.8319 |
| Carcinogens | Non-carcinogens | 0.7067 |
| Fish Toxicity | Low FHMT | 0.9600 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5535 |
| Honey Bee Toxicity | High HBT | 0.6820 |
| Biodegradation | Ready biodegradable | 0.9682 |
| Acute Oral Toxicity | II | 0.7493 |
| Carcinogenicity (Three-class) | Danger | 0.7250 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.3130 | LogS |
| Caco-2 Permeability | 1.3490 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3628 | LD50, mol/kg |
| Fish Toxicity | 2.5861 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.8268 | 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