allyl pentaerythritol
General Information
| Mainterm | allyl pentaerythritol |
| CAS Reg.No.(or other ID) | 91648-24-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 3086330 |
| IUPAC Name | 2-(hydroxymethyl)-2-(prop-2-enoxymethyl)propane-1,3-diol |
| InChI | InChI=1S/C8H16O4/c1-2-3-12-7-8(4-9,5-10)6-11/h2,9-11H,1,3-7H2 |
| InChI Key | RFIMISVNSAUMBU-UHFFFAOYSA-N |
| Canonical SMILES | C=CCOCC(CO)(CO)CO |
| Molecular Formula | C8H16O4 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 176.212 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 7 |
| Complexity | 112.0 |
| 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 C A A C B C A A A A A A A A A A A I A A A A A A A A F A A A I Q A C Q A A B A A A A I 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 | 69.9 |
| Monoisotopic Mass | 176.105 |
| Exact Mass | 176.105 |
| XLogP3 | None |
| XLogP3-AA | -1.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.8313 |
| Human Intestinal Absorption | HIA+ | 0.8753 |
| Caco-2 Permeability | Caco2- | 0.5943 |
| P-glycoprotein Substrate | Non-substrate | 0.6036 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8327 |
| Non-inhibitor | 0.5766 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8755 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5115 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8843 |
| CYP450 2D6 Substrate | Non-substrate | 0.8792 |
| CYP450 3A4 Substrate | Non-substrate | 0.7377 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8218 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8560 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9267 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7612 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8026 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9119 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9339 |
| Non-inhibitor | 0.9530 | |
| AMES Toxicity | Non AMES toxic | 0.8249 |
| Carcinogens | Non-carcinogens | 0.5825 |
| Fish Toxicity | High FHMT | 0.6308 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9244 |
| Honey Bee Toxicity | High HBT | 0.8012 |
| Biodegradation | Not ready biodegradable | 0.9469 |
| Acute Oral Toxicity | III | 0.8215 |
| Carcinogenicity (Three-class) | Non-required | 0.6867 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.4163 | LogS |
| Caco-2 Permeability | 0.3894 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4945 | LD50, mol/kg |
| Fish Toxicity | 1.8284 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.2402 | 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