2-Methylbutan-2-ol
General Information
| Chemical name | 2-Methylbutan-2-ol |
| CAS number | 75-85-4 |
| COE number | 515 |
| Flavouring type | substances |
| FL No. | 02.041 |
| 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 | 6405 |
| IUPAC Name | 2-methylbutan-2-ol |
| InChI | InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3 |
| InChI Key | MSXVEPNJUHWQHW-UHFFFAOYSA-N |
| Canonical SMILES | CCC(C)(C)O |
| Molecular Formula | C5H12O |
| Wikipedia | amylene hydrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 88.15 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| 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 D E S A g A A C A A A A A g 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 Q A A A A A A A A A A A A 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 = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 88.089 |
| Exact Mass | 88.089 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9772 |
| Human Intestinal Absorption | HIA+ | 0.9944 |
| Caco-2 Permeability | Caco2+ | 0.6933 |
| P-glycoprotein Substrate | Non-substrate | 0.6709 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8287 |
| Non-inhibitor | 0.9269 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9617 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4570 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8285 |
| CYP450 2D6 Substrate | Non-substrate | 0.8523 |
| CYP450 3A4 Substrate | Non-substrate | 0.5881 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7808 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8563 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9310 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8147 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9171 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9070 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9737 |
| Non-inhibitor | 0.8724 | |
| AMES Toxicity | Non AMES toxic | 0.9268 |
| Carcinogens | Carcinogens | 0.7680 |
| Fish Toxicity | Low FHMT | 0.6564 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8365 |
| Honey Bee Toxicity | High HBT | 0.8218 |
| Biodegradation | Not ready biodegradable | 0.7530 |
| Acute Oral Toxicity | III | 0.9574 |
| Carcinogenicity (Three-class) | Non-required | 0.6109 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.3712 | LogS |
| Caco-2 Permeability | 1.2449 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9764 | LD50, mol/kg |
| Fish Toxicity | 3.4103 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.0993 | 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 | Tertiary alcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Tertiary alcohol - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as tertiary alcohols. These are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). |
From ClassyFire