TETRAMETHYLDECANEDIOL
General Information
| Mainterm | TETRAMETHYLDECANEDIOL |
| CAS Reg.No.(or other ID) | 1322-75-4 |
| Regnum |
175.105 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 53735698 |
| IUPAC Name | 3,3,4-trimethylundecane-2,2-diol |
| InChI | InChI=1S/C14H30O2/c1-6-7-8-9-10-11-12(2)13(3,4)14(5,15)16/h12,15-16H,6-11H2,1-5H3 |
| InChI Key | CQZXCLFDXWOTOC-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCC(C)C(C)(C)C(C)(O)O |
| Molecular Formula | C14H30O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 230.392 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 8 |
| Complexity | 185.0 |
| 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 w S A g A A C C 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 A A I A A A A A Q A A E A A A A A A G A w O A P 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 A A A = = |
| Topological Polar Surface Area | 40.5 |
| Monoisotopic Mass | 230.225 |
| Exact Mass | 230.225 |
| XLogP3 | None |
| XLogP3-AA | 5.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| 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+ | 0.9430 |
| Human Intestinal Absorption | HIA+ | 0.9076 |
| Caco-2 Permeability | Caco2+ | 0.6635 |
| P-glycoprotein Substrate | Substrate | 0.5000 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9548 |
| Inhibitor | 0.5871 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9124 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5666 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7811 |
| CYP450 2D6 Substrate | Non-substrate | 0.8747 |
| CYP450 3A4 Substrate | Non-substrate | 0.5160 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6713 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7697 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9086 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8503 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8975 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7960 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9671 |
| Non-inhibitor | 0.8281 | |
| AMES Toxicity | Non AMES toxic | 0.9373 |
| Carcinogens | Carcinogens | 0.5562 |
| Fish Toxicity | High FHMT | 0.8628 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9531 |
| Honey Bee Toxicity | High HBT | 0.7329 |
| Biodegradation | Not ready biodegradable | 0.6948 |
| Acute Oral Toxicity | III | 0.7732 |
| Carcinogenicity (Three-class) | Non-required | 0.7220 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.4731 | LogS |
| Caco-2 Permeability | 0.8018 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0852 | LD50, mol/kg |
| Fish Toxicity | 2.0171 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1776 | 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 | Carbonyl hydrates |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Carbonyl hydrate - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as carbonyl hydrates. These are organic compounds containing two hydroxyl groups attached to a carbon atom. |
From ClassyFire