3-Methylpentan-3-ol
General Information
| Chemical name | 3-Methylpentan-3-ol |
| CAS number | 77-74-7 |
| COE number | 10277 |
| Flavouring type | substances |
| FL No. | 02.184 |
| 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 | 6493 |
| IUPAC Name | 3-methylpentan-3-ol |
| InChI | InChI=1S/C6H14O/c1-4-6(3,7)5-2/h7H,4-5H2,1-3H3 |
| InChI Key | FRDAATYAJDYRNW-UHFFFAOYSA-N |
| Canonical SMILES | CCC(C)(CC)O |
| Molecular Formula | C6H14O |
| Wikipedia | 3-methyl-3-pentanol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 102.177 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 46.1 |
| 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 I A A A A A Q A A A A A A A A A A A A A A K 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 | 102.104 |
| Exact Mass | 102.104 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.9840 |
| Human Intestinal Absorption | HIA+ | 0.9933 |
| Caco-2 Permeability | Caco2+ | 0.7150 |
| P-glycoprotein Substrate | Non-substrate | 0.6444 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8597 |
| Non-inhibitor | 0.9375 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9532 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5089 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8182 |
| CYP450 2D6 Substrate | Non-substrate | 0.8519 |
| CYP450 3A4 Substrate | Non-substrate | 0.6255 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7118 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8695 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9237 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8401 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9203 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9139 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9700 |
| Non-inhibitor | 0.8677 | |
| AMES Toxicity | Non AMES toxic | 0.9202 |
| Carcinogens | Carcinogens | 0.7526 |
| Fish Toxicity | Low FHMT | 0.6302 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8812 |
| Honey Bee Toxicity | High HBT | 0.8211 |
| Biodegradation | Not ready biodegradable | 0.7873 |
| Acute Oral Toxicity | III | 0.9419 |
| Carcinogenicity (Three-class) | Non-required | 0.6881 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.4883 | LogS |
| Caco-2 Permeability | 1.2492 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1266 | LD50, mol/kg |
| Fish Toxicity | 2.9522 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.9881 | 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