3-Methylpentan-2-ol
General Information
| Chemical name | 3-Methylpentan-2-ol |
| CAS number | 565-60-6 |
| COE number | 10276 |
| Flavouring type | substances |
| FL No. | 02.182 |
| 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 | 11261 |
| IUPAC Name | 3-methylpentan-2-ol |
| InChI | InChI=1S/C6H14O/c1-4-5(2)6(3)7/h5-7H,4H2,1-3H3 |
| InChI Key | ZXNBBWHRUSXUFZ-UHFFFAOYSA-N |
| Canonical SMILES | CCC(C)C(C)O |
| Molecular Formula | C6H14O |
| Wikipedia | 3-methyl-2-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 | 43.4 |
| 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 R S g g A I 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 E A I A A A A A Q A A E 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 |
| XLogP3 | None |
| XLogP3-AA | 1.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9788 |
| Human Intestinal Absorption | HIA+ | 0.9968 |
| Caco-2 Permeability | Caco2+ | 0.7670 |
| P-glycoprotein Substrate | Non-substrate | 0.7371 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9214 |
| Non-inhibitor | 0.8737 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9394 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4155 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8237 |
| CYP450 2D6 Substrate | Non-substrate | 0.8482 |
| CYP450 3A4 Substrate | Non-substrate | 0.7160 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7863 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9009 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8997 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8988 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9603 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8893 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9460 |
| Non-inhibitor | 0.9107 | |
| AMES Toxicity | Non AMES toxic | 0.9136 |
| Carcinogens | Carcinogens | 0.7479 |
| Fish Toxicity | High FHMT | 0.6041 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5577 |
| Honey Bee Toxicity | High HBT | 0.8411 |
| Biodegradation | Ready biodegradable | 0.6940 |
| Acute Oral Toxicity | III | 0.8315 |
| Carcinogenicity (Three-class) | Non-required | 0.6467 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.7822 | LogS |
| Caco-2 Permeability | 1.4348 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8752 | LD50, mol/kg |
| Fish Toxicity | 2.7417 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3711 | 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 | Secondary alcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Secondary alcohol - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as secondary alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). |
From ClassyFire