3-METHYL-2-BUTEN-1-OL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 3-METHYL-2-BUTEN-1-OL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 556-82-1 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 11173 |
| IUPAC Name | 3-methylbut-2-en-1-ol |
| InChI | InChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3 |
| InChI Key | ASUAYTHWZCLXAN-UHFFFAOYSA-N |
| Canonical SMILES | CC(=CCO)C |
| Molecular Formula | C5H10O |
| Wikipedia | 3-methylbut-2-en-1-ol |
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 | 51.0 |
| 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 E 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 | 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+ | 0.9156 |
| Human Intestinal Absorption | HIA+ | 0.9928 |
| Caco-2 Permeability | Caco2+ | 0.6893 |
| P-glycoprotein Substrate | Non-substrate | 0.6900 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9103 |
| Non-inhibitor | 0.9538 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8701 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6205 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8074 |
| CYP450 2D6 Substrate | Non-substrate | 0.8722 |
| CYP450 3A4 Substrate | Non-substrate | 0.6511 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8324 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9148 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9245 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8775 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9413 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8334 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9300 |
| Non-inhibitor | 0.9467 | |
| AMES Toxicity | Non AMES toxic | 0.7474 |
| Carcinogens | Carcinogens | 0.6603 |
| Fish Toxicity | High FHMT | 0.6968 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8802 |
| Honey Bee Toxicity | High HBT | 0.8619 |
| Biodegradation | Ready biodegradable | 0.8987 |
| Acute Oral Toxicity | III | 0.8996 |
| Carcinogenicity (Three-class) | Non-required | 0.6836 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.6469 | LogS |
| Caco-2 Permeability | 1.4029 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9956 | LD50, mol/kg |
| Fish Toxicity | 1.6403 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.1151 | 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