HYDROXYPROPYL ACRYLATE
General Information
| Mainterm | HYDROXYPROPYL ACRYLATE |
| CAS Reg.No.(or other ID) | 25584-83-2 |
| Regnum |
176.170 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 33101 |
| IUPAC Name | 3-hydroxypropyl prop-2-enoate |
| InChI | InChI=1S/C6H10O3/c1-2-6(8)9-5-3-4-7/h2,7H,1,3-5H2 |
| InChI Key | QZPSOSOOLFHYRR-UHFFFAOYSA-N |
| Canonical SMILES | C=CC(=O)OCCCO |
| Molecular Formula | C6H10O3 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 130.143 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Complexity | 98.5 |
| 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 C A C g g A I A C A A A B g C I A C D S C A A A A A A A A A A I A A A A A E A A F A A A I A A C Q A A B A A A A I 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 = = |
| Topological Polar Surface Area | 46.5 |
| Monoisotopic Mass | 130.063 |
| Exact Mass | 130.063 |
| 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+ | 0.9357 |
| Human Intestinal Absorption | HIA+ | 0.9489 |
| Caco-2 Permeability | Caco2+ | 0.5461 |
| P-glycoprotein Substrate | Non-substrate | 0.7543 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8163 |
| Non-inhibitor | 0.9047 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8811 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7113 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8643 |
| CYP450 2D6 Substrate | Non-substrate | 0.8930 |
| CYP450 3A4 Substrate | Non-substrate | 0.7815 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8280 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9477 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9527 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8842 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8127 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9606 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9395 |
| Non-inhibitor | 0.9623 | |
| AMES Toxicity | Non AMES toxic | 0.7735 |
| Carcinogens | Non-carcinogens | 0.6679 |
| Fish Toxicity | High FHMT | 0.7886 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5731 |
| Honey Bee Toxicity | High HBT | 0.7796 |
| Biodegradation | Ready biodegradable | 0.8829 |
| Acute Oral Toxicity | III | 0.8300 |
| Carcinogenicity (Three-class) | Non-required | 0.6455 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8102 | LogS |
| Caco-2 Permeability | 1.0649 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1531 | LD50, mol/kg |
| Fish Toxicity | 0.6630 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4499 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Acrylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Acrylic acid esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Acrylic acid ester - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as acrylic acid esters. These are organic compounds containing and ester acrylic acid (CH2=CHC(=O)OH). |
From ClassyFire