DIPENTAERYTHRITOL
General Information
| Mainterm | DIPENTAERYTHRITOL |
| CAS Reg.No.(or other ID) | 126-58-9 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 31352 |
| IUPAC Name | 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol |
| InChI | InChI=1S/C10H22O7/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16/h11-16H,1-8H2 |
| InChI Key | TXBCBTDQIULDIA-UHFFFAOYSA-N |
| Canonical SMILES | C(C(CO)(CO)COCC(CO)(CO)CO)O |
| Molecular Formula | C10H22O7 |
| Wikipedia | dipentaerythritol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 254.279 |
| Hydrogen Bond Donor Count | 6 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 10 |
| Complexity | 153.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 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 A A A A A B 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 C 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 | 131.0 |
| Monoisotopic Mass | 254.137 |
| Exact Mass | 254.137 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| 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+ | 0.8052 |
| Human Intestinal Absorption | HIA+ | 0.8922 |
| Caco-2 Permeability | Caco2- | 0.6384 |
| P-glycoprotein Substrate | Non-substrate | 0.6479 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9146 |
| Non-inhibitor | 0.6280 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8801 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5555 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8795 |
| CYP450 2D6 Substrate | Non-substrate | 0.8896 |
| CYP450 3A4 Substrate | Non-substrate | 0.7597 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8632 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8874 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9391 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8164 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9277 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9393 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9465 |
| Non-inhibitor | 0.9437 | |
| AMES Toxicity | Non AMES toxic | 0.8057 |
| Carcinogens | Non-carcinogens | 0.5958 |
| Fish Toxicity | Low FHMT | 0.8922 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9719 |
| Honey Bee Toxicity | High HBT | 0.7695 |
| Biodegradation | Not ready biodegradable | 0.8541 |
| Acute Oral Toxicity | III | 0.5858 |
| Carcinogenicity (Three-class) | Non-required | 0.6335 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.1989 | LogS |
| Caco-2 Permeability | 0.2913 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.2486 | LD50, mol/kg |
| Fish Toxicity | 3.0491 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.5885 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Ethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dialkyl ethers |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Dialkyl ether - Hydrocarbon derivative - Primary alcohol - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups. |
From ClassyFire