(Z)-2-PENTEN-1-OL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
Chemical Names: | (Z)-2-PENTEN-1-OL |
CAS number: | 20273-24-9 |
JECFA number: | 1793 |
FEMA number: | 4305 |
Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
Evaluation year: | 2008 |
ADI: | No safety concern at current levels of intake when used as a flavouring agent |
Meeting: | 69 |
Specs Code: | N |
Report: | RS 952-JECFA 69/85 |
Tox Monograph: | FAS 60-JECFA 69/331 |
Specification: | FAO JECFA Monographs 5/91 |
From apps.who.int
Computed Descriptors
Download SDF2D Structure | |
CID | 15306 |
IUPAC Name | pent-2-en-1-ol |
InChI | InChI=1S/C5H10O/c1-2-3-4-5-6/h3-4,6H,2,5H2,1H3 |
InChI Key | BTSIZIIPFNVMHF-UHFFFAOYSA-N |
Canonical SMILES | CCC=CCO |
Molecular Formula | C5H10O |
From Pubchem
Computed Properties
Property Name | Property Value |
---|---|
Molecular Weight | 86.134 |
Hydrogen Bond Donor Count | 1 |
Hydrogen Bond Acceptor Count | 1 |
Rotatable Bond Count | 2 |
Complexity | 39.2 |
CACTVS Substructure Key Fingerprint | A A A D c c B g I 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 A A A A A A A A A A G g A A C A A A C A C g g A I C A A A A A g C A A C B C A A A A A A A g A A A I C A A A A A g A F A A A A Q A A E A A A A A A I E A I 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 A A = = |
Topological Polar Surface Area | 20.2 |
Monoisotopic Mass | 86.073 |
Exact Mass | 86.073 |
XLogP3 | None |
XLogP3-AA | 0.9 |
Compound Is Canonicalized | True |
Formal Charge | 0 |
Heavy Atom Count | 6 |
Defined Atom Stereocenter Count | 0 |
Undefined Atom Stereocenter Count | 0 |
Defined Bond Stereocenter Count | 0 |
Undefined Bond Stereocenter Count | 1 |
Isotope Atom Count | 0 |
Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
Model | Result | Probability |
---|---|---|
Absorption | ||
Blood-Brain Barrier | BBB+ | 0.9682 |
Human Intestinal Absorption | HIA+ | 0.9938 |
Caco-2 Permeability | Caco2+ | 0.6770 |
P-glycoprotein Substrate | Non-substrate | 0.7189 |
P-glycoprotein Inhibitor | Non-inhibitor | 0.9510 |
Non-inhibitor | 0.8847 | |
Renal Organic Cation Transporter | Non-inhibitor | 0.8997 |
Distribution | ||
Subcellular localization | Lysosome | 0.5591 |
Metabolism | ||
CYP450 2C9 Substrate | Non-substrate | 0.7419 |
CYP450 2D6 Substrate | Non-substrate | 0.8992 |
CYP450 3A4 Substrate | Non-substrate | 0.7455 |
CYP450 1A2 Inhibitor | Non-inhibitor | 0.6559 |
CYP450 2C9 Inhibitor | Non-inhibitor | 0.8891 |
CYP450 2D6 Inhibitor | Non-inhibitor | 0.9421 |
CYP450 2C19 Inhibitor | Non-inhibitor | 0.8931 |
CYP450 3A4 Inhibitor | Non-inhibitor | 0.9388 |
CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7102 |
Excretion | ||
Toxicity | ||
Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8981 |
Non-inhibitor | 0.9079 | |
AMES Toxicity | Non AMES toxic | 0.8886 |
Carcinogens | Carcinogens | 0.7006 |
Fish Toxicity | High FHMT | 0.5599 |
Tetrahymena Pyriformis Toxicity | Low TPT | 0.9230 |
Honey Bee Toxicity | High HBT | 0.7895 |
Biodegradation | Ready biodegradable | 0.6261 |
Acute Oral Toxicity | III | 0.7636 |
Carcinogenicity (Three-class) | Non-required | 0.5329 |
From admetSAR
ADMET Predicted Profile --- Regression
Model | Value | Unit |
---|---|---|
Absorption | ||
Aqueous solubility | -0.5680 | LogS |
Caco-2 Permeability | 1.2931 | LogPapp, cm/s |
Distribution | ||
Metabolism | ||
Excretion | ||
Toxicity | ||
Rat Acute Toxicity | 1.5502 | LD50, mol/kg |
Fish Toxicity | 2.8296 | pLC50, mg/L |
Tetrahymena Pyriformis Toxicity | -0.9853 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
Kingdom | Organic compounds |
---|---|
Superclass | Organic oxygen compounds |
Class | Organooxygen compounds |
Subclass | Alcohols and polyols |
Intermediate Tree Nodes | Not available |
Direct Parent | Primary alcohols |
Alternative Parents | |
Molecular Framework | Aliphatic acyclic compounds |
Substituents | Hydrocarbon derivative - Primary alcohol - Aliphatic acyclic compound |
Description | This compound belongs to the class of organic compounds known as primary alcohols. These are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). |
From ClassyFire