2-METHYLBUT-2-EN-1-OL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2-METHYLBUT-2-EN-1-OL |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 4675-87-0 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 20799 |
| IUPAC Name | 2-methylbut-2-en-1-ol |
| InChI | InChI=1S/C5H10O/c1-3-5(2)4-6/h3,6H,4H2,1-2H3 |
| InChI Key | NEJDKFPXHQRVMV-UHFFFAOYSA-N |
| Canonical SMILES | CC=C(C)CO |
| 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 | 1 |
| Complexity | 55.0 |
| 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 A C g g A I C A A A A A g C A A i B C A A A A A A A A A A A A C A A A A A A A F A A A A Q A A U A A A A A A A E 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 | 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+ | 0.9437 |
| Human Intestinal Absorption | HIA+ | 0.9940 |
| Caco-2 Permeability | Caco2+ | 0.7259 |
| P-glycoprotein Substrate | Non-substrate | 0.7054 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9195 |
| Non-inhibitor | 0.9262 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8772 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6551 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8138 |
| CYP450 2D6 Substrate | Non-substrate | 0.8732 |
| CYP450 3A4 Substrate | Non-substrate | 0.6825 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7962 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9352 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9150 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8793 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9254 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8552 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9116 |
| Non-inhibitor | 0.9427 | |
| AMES Toxicity | Non AMES toxic | 0.5950 |
| Carcinogens | Carcinogens | 0.6673 |
| Fish Toxicity | High FHMT | 0.6427 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9140 |
| Honey Bee Toxicity | High HBT | 0.8502 |
| Biodegradation | Ready biodegradable | 0.9377 |
| Acute Oral Toxicity | III | 0.9115 |
| Carcinogenicity (Three-class) | Non-required | 0.6508 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.5718 | LogS |
| Caco-2 Permeability | 1.4746 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7207 | LD50, mol/kg |
| Fish Toxicity | 1.3546 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.2617 | 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