TRIMETHYLOLPROPANE
General Information
| Mainterm | TRIMETHYLOLPROPANE |
| CAS Reg.No.(or other ID) | 77-99-6 |
| Regnum |
175.105 175.300 175.320 177.1390 177.2420 177.1680 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6510 |
| IUPAC Name | 2-ethyl-2-(hydroxymethyl)propane-1,3-diol |
| InChI | InChI=1S/C6H14O3/c1-2-6(3-7,4-8)5-9/h7-9H,2-5H2,1H3 |
| InChI Key | ZJCCRDAZUWHFQH-UHFFFAOYSA-N |
| Canonical SMILES | CCC(CO)(CO)CO |
| Molecular Formula | C6H14O3 |
| Wikipedia | trimethylolpropane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 134.175 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 60.4 |
| 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 F A A A A A A A A A A A J 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 | 134.094 |
| Exact Mass | 134.094 |
| XLogP3 | None |
| XLogP3-AA | -0.8 |
| 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+ | 0.7562 |
| Human Intestinal Absorption | HIA+ | 0.9893 |
| Caco-2 Permeability | Caco2- | 0.5625 |
| P-glycoprotein Substrate | Non-substrate | 0.5704 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9516 |
| Non-inhibitor | 0.9431 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9163 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5512 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8253 |
| CYP450 2D6 Substrate | Non-substrate | 0.8908 |
| CYP450 3A4 Substrate | Non-substrate | 0.7793 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7858 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8530 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9296 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8395 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9589 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8832 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9829 |
| Non-inhibitor | 0.9538 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Carcinogens | 0.5716 |
| Fish Toxicity | Low FHMT | 0.8794 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9897 |
| Honey Bee Toxicity | High HBT | 0.7433 |
| Biodegradation | Not ready biodegradable | 0.8531 |
| Acute Oral Toxicity | IV | 0.6437 |
| Carcinogenicity (Three-class) | Non-required | 0.5995 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.0775 | LogS |
| Caco-2 Permeability | 0.6437 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.0094 | LD50, mol/kg |
| Fish Toxicity | 4.0331 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.6926 | 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