2-Methylbut-3-en-1-ol
General Information
| Chemical name | 2-Methylbut-3-en-1-ol |
| CAS number | 4516-90-9 |
| COE number | 10259 |
| Flavouring type | substances |
| FL No. | 02.175 |
| 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 | 94292 |
| IUPAC Name | 2-methylbut-3-en-1-ol |
| InChI | InChI=1S/C5H10O/c1-3-5(2)4-6/h3,5-6H,1,4H2,2H3 |
| InChI Key | NVGOATMUHKIQQG-UHFFFAOYSA-N |
| Canonical SMILES | CC(CO)C=C |
| 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 | 41.2 |
| 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 D Q 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 A A A A A A g A E A A A A Q A A Q A A 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 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 | 1.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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+ | 0.9756 |
| Human Intestinal Absorption | HIA+ | 0.9907 |
| Caco-2 Permeability | Caco2+ | 0.7313 |
| P-glycoprotein Substrate | Non-substrate | 0.8077 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9333 |
| Non-inhibitor | 0.8851 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8985 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5247 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7722 |
| CYP450 2D6 Substrate | Non-substrate | 0.9016 |
| CYP450 3A4 Substrate | Non-substrate | 0.7715 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7390 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9439 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9596 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8783 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9264 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9143 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9074 |
| Non-inhibitor | 0.9659 | |
| AMES Toxicity | Non AMES toxic | 0.8437 |
| Carcinogens | Carcinogens | 0.7127 |
| Fish Toxicity | High FHMT | 0.8502 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9574 |
| Honey Bee Toxicity | High HBT | 0.8042 |
| Biodegradation | Ready biodegradable | 0.7723 |
| Acute Oral Toxicity | III | 0.5293 |
| Carcinogenicity (Three-class) | Non-required | 0.6508 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.1078 | LogS |
| Caco-2 Permeability | 1.4801 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8987 | LD50, mol/kg |
| Fish Toxicity | 0.9047 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.5289 | 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