TRIMETHYLOLETHANE
General Information
| Mainterm | TRIMETHYLOLETHANE |
| CAS Reg.No.(or other ID) | 77-85-0 |
| Regnum |
175.300 175.320 176.180 176.210 177.1390 177.2420 178.3725 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6502 |
| IUPAC Name | 2-(hydroxymethyl)-2-methylpropane-1,3-diol |
| InChI | InChI=1S/C5H12O3/c1-5(2-6,3-7)4-8/h6-8H,2-4H2,1H3 |
| InChI Key | QXJQHYBHAIHNGG-UHFFFAOYSA-N |
| Canonical SMILES | CC(CO)(CO)CO |
| Molecular Formula | C5H12O3 |
| Wikipedia | trimethylolethane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 120.148 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 50.4 |
| 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 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 A A A A A A Q A A B 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 = = |
| Topological Polar Surface Area | 60.7 |
| Monoisotopic Mass | 120.079 |
| Exact Mass | 120.079 |
| XLogP3 | None |
| XLogP3-AA | -1.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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+ | 0.8177 |
| Human Intestinal Absorption | HIA+ | 0.9815 |
| Caco-2 Permeability | Caco2- | 0.5789 |
| P-glycoprotein Substrate | Non-substrate | 0.6609 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9549 |
| Non-inhibitor | 0.8949 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9192 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4940 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8197 |
| CYP450 2D6 Substrate | Non-substrate | 0.8914 |
| CYP450 3A4 Substrate | Non-substrate | 0.7679 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7990 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8951 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9449 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8557 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9478 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9291 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9770 |
| Non-inhibitor | 0.9603 | |
| AMES Toxicity | Non AMES toxic | 0.9400 |
| Carcinogens | Carcinogens | 0.5330 |
| Fish Toxicity | Low FHMT | 0.9224 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9922 |
| Honey Bee Toxicity | High HBT | 0.7249 |
| Biodegradation | Not ready biodegradable | 0.8115 |
| Acute Oral Toxicity | IV | 0.6482 |
| Carcinogenicity (Three-class) | Non-required | 0.5525 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.3159 | LogS |
| Caco-2 Permeability | 0.6908 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 0.8271 | LD50, mol/kg |
| Fish Toxicity | 3.5630 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -2.1520 | 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