3-Pentenol-1
General Information
| Chemical name | 3-Pentenol-1 |
| CAS number | 39161-19-8 |
| COE number | 10298 |
| Flavouring type | substances |
| FL No. | 02.222 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 69814 |
| IUPAC Name | pent-3-en-1-ol |
| InChI | InChI=1S/C5H10O/c1-2-3-4-5-6/h2-3,6H,4-5H2,1H3 |
| InChI Key | FSUXYWPILZJGCC-UHFFFAOYSA-N |
| Canonical SMILES | CC=CCCO |
| 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 E A A A A Q A A Q A A A Q A A I A 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+ | 0.9782 |
| Human Intestinal Absorption | HIA+ | 0.9884 |
| Caco-2 Permeability | Caco2+ | 0.7626 |
| P-glycoprotein Substrate | Non-substrate | 0.7205 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9154 |
| Non-inhibitor | 0.9526 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8641 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7044 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7257 |
| CYP450 2D6 Substrate | Non-substrate | 0.8667 |
| CYP450 3A4 Substrate | Non-substrate | 0.7064 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7164 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9599 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9595 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9339 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9484 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9178 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8427 |
| Non-inhibitor | 0.9151 | |
| AMES Toxicity | Non AMES toxic | 0.8197 |
| Carcinogens | Non-carcinogens | 0.5220 |
| Fish Toxicity | Low FHMT | 0.6521 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9910 |
| Honey Bee Toxicity | High HBT | 0.7507 |
| Biodegradation | Ready biodegradable | 0.8273 |
| Acute Oral Toxicity | III | 0.7126 |
| Carcinogenicity (Three-class) | Non-required | 0.7133 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.6897 | LogS |
| Caco-2 Permeability | 1.3975 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4634 | LD50, mol/kg |
| Fish Toxicity | 2.2071 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.0548 | 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