HEXYLENE GLYCOL
General Information
| Mainterm | HEXYLENE GLYCOL |
| CAS Reg.No.(or other ID) | 107-41-5 |
| Regnum |
175.105 177.2800 176.180 177.1200 177.1210 176.210 178.1010 176.200 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7870 |
| IUPAC Name | 2-methylpentane-2,4-diol |
| InChI | InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3 |
| InChI Key | SVTBMSDMJJWYQN-UHFFFAOYSA-N |
| Canonical SMILES | CC(CC(C)(C)O)O |
| Molecular Formula | C6H14O2 |
| Wikipedia | hexylene glycol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 118.176 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 68.9 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 F 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 A 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 | 40.5 |
| Monoisotopic Mass | 118.099 |
| Exact Mass | 118.099 |
| XLogP3 | None |
| XLogP3-AA | 0.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9336 |
| Human Intestinal Absorption | HIA+ | 0.9739 |
| Caco-2 Permeability | Caco2+ | 0.5453 |
| P-glycoprotein Substrate | Non-substrate | 0.6526 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8714 |
| Non-inhibitor | 0.8488 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9605 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5013 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8281 |
| CYP450 2D6 Substrate | Non-substrate | 0.8542 |
| CYP450 3A4 Substrate | Non-substrate | 0.5816 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8399 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8682 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9215 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7433 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8973 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8886 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9747 |
| Non-inhibitor | 0.9363 | |
| AMES Toxicity | Non AMES toxic | 0.8679 |
| Carcinogens | Carcinogens | 0.6820 |
| Fish Toxicity | Low FHMT | 0.8906 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8579 |
| Honey Bee Toxicity | High HBT | 0.7839 |
| Biodegradation | Not ready biodegradable | 0.8101 |
| Acute Oral Toxicity | III | 0.8420 |
| Carcinogenicity (Three-class) | Non-required | 0.6444 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.1811 | LogS |
| Caco-2 Permeability | 0.8158 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5348 | LD50, mol/kg |
| Fish Toxicity | 3.9046 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.8278 | 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 - Secondary 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