DIMETHYL HEXYNOL
General Information
| Mainterm | DIMETHYL HEXYNOL |
| CAS Reg.No.(or other ID) | 1321-33-1 |
| Regnum |
175.105 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 21893706 |
| IUPAC Name | 3,3-dimethylhexan-1-ol |
| InChI | InChI=1S/C8H18O/c1-4-5-8(2,3)6-7-9/h9H,4-7H2,1-3H3 |
| InChI Key | RAKYQWCHMSXUEG-UHFFFAOYSA-N |
| Canonical SMILES | CCCC(C)(C)CCO |
| Molecular Formula | C8H18O |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 130.231 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| Complexity | 67.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 g 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 G A Q A A P 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 | 130.136 |
| Exact Mass | 130.136 |
| XLogP3 | None |
| XLogP3-AA | 2.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9852 |
| Human Intestinal Absorption | HIA+ | 0.9881 |
| Caco-2 Permeability | Caco2+ | 0.7063 |
| P-glycoprotein Substrate | Non-substrate | 0.5276 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8957 |
| Non-inhibitor | 0.8033 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9021 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7356 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7984 |
| CYP450 2D6 Substrate | Non-substrate | 0.8410 |
| CYP450 3A4 Substrate | Non-substrate | 0.5384 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7330 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8675 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9261 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9204 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8641 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8752 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9497 |
| Non-inhibitor | 0.7005 | |
| AMES Toxicity | Non AMES toxic | 0.9638 |
| Carcinogens | Carcinogens | 0.5810 |
| Fish Toxicity | High FHMT | 0.7737 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9753 |
| Honey Bee Toxicity | High HBT | 0.7385 |
| Biodegradation | Not ready biodegradable | 0.7102 |
| Acute Oral Toxicity | III | 0.9059 |
| Carcinogenicity (Three-class) | Non-required | 0.7439 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2162 | LogS |
| Caco-2 Permeability | 1.2843 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7539 | LD50, mol/kg |
| Fish Toxicity | 1.8096 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6328 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty alcohols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty alcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty alcohol - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. |
From ClassyFire