PARAFFIN WAX
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | PARAFFIN WAX |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 8002-74-2 |
| Regnum |
175.300 175.210 178.3800 133.150 172.615 133.189 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 4932 |
| IUPAC Name | 1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one |
| InChI | InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3 |
| InChI Key | JWHAUXFOSRPERK-UHFFFAOYSA-N |
| Canonical SMILES | CCCNCC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O |
| Molecular Formula | C21H27NO3 |
| Wikipedia | propafenone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 341.451 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 11 |
| Complexity | 368.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 6 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 w Y A A A A A A A A A A B Q A A A H g A Q C A A A D B T h m A Y y B o L A B g C I A q B S A A A C C A A k I A A I i I E O C M g P N j a E N R q G O W C m 8 B G b q Y e I y O C O A A A A A A A I A A A A A A A A A B A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 58.6 |
| Monoisotopic Mass | 341.199 |
| Exact Mass | 341.199 |
| XLogP3 | None |
| XLogP3-AA | 3.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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- | 0.9580 |
| Human Intestinal Absorption | HIA+ | 0.9960 |
| Caco-2 Permeability | Caco2- | 0.5433 |
| P-glycoprotein Substrate | Substrate | 0.8548 |
| P-glycoprotein Inhibitor | Inhibitor | 0.8565 |
| Inhibitor | 0.8740 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7204 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8758 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7897 |
| CYP450 2D6 Substrate | Substrate | 0.8919 |
| CYP450 3A4 Substrate | Non-substrate | 0.5499 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9106 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9071 |
| CYP450 2D6 Inhibitor | Inhibitor | 0.8932 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9026 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.7066 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8931 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.5383 |
| Inhibitor | 0.8915 | |
| AMES Toxicity | Non AMES toxic | 0.8446 |
| Carcinogens | Non-carcinogens | 0.8879 |
| Fish Toxicity | High FHMT | 0.9833 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9957 |
| Honey Bee Toxicity | Low HBT | 0.6634 |
| Biodegradation | Not ready biodegradable | 0.8030 |
| Acute Oral Toxicity | III | 0.7710 |
| Carcinogenicity (Three-class) | Non-required | 0.7009 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.9908 | LogS |
| Caco-2 Permeability | 0.8984 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3795 | LD50, mol/kg |
| Fish Toxicity | 1.6430 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3790 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Linear 1,3-diarylpropanoids |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Linear 1,3-diarylpropanoids |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Linear 1,3-diarylpropanoid - Alkyl-phenylketone - Butyrophenone - Phenylketone - Benzoyl - Phenol ether - Phenoxy compound - Aryl ketone - Aryl alkyl ketone - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - 1,2-aminoalcohol - Secondary alcohol - Ketone - Secondary amine - Secondary aliphatic amine - Ether - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organopnictogen compound - Alcohol - Hydrocarbon derivative - Amine - Organic oxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together. |
From ClassyFire