2-Ethyl-1,3-hexanediol
General Information
| Mainterm | 2-Ethyl-1,3-hexanediol |
| CAS Reg.No.(or other ID) | 94-96-2 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7211 |
| IUPAC Name | 2-ethylhexane-1,3-diol |
| InChI | InChI=1S/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H3 |
| InChI Key | RWLALWYNXFYRGW-UHFFFAOYSA-N |
| Canonical SMILES | CCCC(C(CC)CO)O |
| Molecular Formula | C8H18O2 |
| Wikipedia | ethohexadiol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 146.23 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Complexity | 73.7 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 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 F A A A A A A G A w A A O 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 | 40.5 |
| Monoisotopic Mass | 146.131 |
| Exact Mass | 146.131 |
| XLogP3 | None |
| XLogP3-AA | 1.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.8846 |
| Human Intestinal Absorption | HIA+ | 0.9902 |
| Caco-2 Permeability | Caco2+ | 0.6447 |
| P-glycoprotein Substrate | Non-substrate | 0.5525 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9195 |
| Non-inhibitor | 0.6665 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8918 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5139 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8561 |
| CYP450 2D6 Substrate | Non-substrate | 0.8277 |
| CYP450 3A4 Substrate | Non-substrate | 0.6281 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5615 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8167 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7782 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8774 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8309 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7965 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8821 |
| Non-inhibitor | 0.7172 | |
| AMES Toxicity | Non AMES toxic | 0.9637 |
| Carcinogens | Non-carcinogens | 0.5577 |
| Fish Toxicity | Low FHMT | 0.7899 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8589 |
| Honey Bee Toxicity | High HBT | 0.6794 |
| Biodegradation | Ready biodegradable | 0.9226 |
| Acute Oral Toxicity | III | 0.7717 |
| Carcinogenicity (Three-class) | Non-required | 0.7605 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.6022 | LogS |
| Caco-2 Permeability | 1.0060 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3787 | LD50, mol/kg |
| Fish Toxicity | 2.3634 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2233 | 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 - Secondary 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