4-Methylpentan-1-ol
General Information
| Chemical name | 4-Methylpentan-1-ol |
| CAS number | 626-89-1 |
| COE number | 10278 |
| Flavouring type | substances |
| FL No. | 02.180 |
| 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 | 12296 |
| IUPAC Name | 4-methylpentan-1-ol |
| InChI | InChI=1S/C6H14O/c1-6(2)4-3-5-7/h6-7H,3-5H2,1-2H3 |
| InChI Key | PCWGTDULNUVNBN-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CCCO |
| Molecular Formula | C6H14O |
| Wikipedia | 4-methyl-1-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 | 3 |
| Complexity | 33.2 |
| 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 Q C 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 C A A A A M 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 | 1.6 |
| 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+ | 0.9833 |
| Human Intestinal Absorption | HIA+ | 0.9915 |
| Caco-2 Permeability | Caco2+ | 0.7709 |
| P-glycoprotein Substrate | Non-substrate | 0.6955 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9327 |
| Non-inhibitor | 0.9693 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8898 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7014 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8092 |
| CYP450 2D6 Substrate | Non-substrate | 0.8136 |
| CYP450 3A4 Substrate | Non-substrate | 0.6440 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7681 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9414 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9508 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9425 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9546 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9692 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9453 |
| Non-inhibitor | 0.8779 | |
| AMES Toxicity | Non AMES toxic | 0.9444 |
| Carcinogens | Non-carcinogens | 0.5579 |
| Fish Toxicity | Low FHMT | 0.5734 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8366 |
| Honey Bee Toxicity | High HBT | 0.7014 |
| Biodegradation | Ready biodegradable | 0.9380 |
| Acute Oral Toxicity | IV | 0.5763 |
| Carcinogenicity (Three-class) | Non-required | 0.7613 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.2025 | LogS |
| Caco-2 Permeability | 1.5096 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3547 | LD50, mol/kg |
| Fish Toxicity | 2.6147 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5149 | 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