NONANOYL 4-HYDROXY-3-METHOXYBENZYLAMIDE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | NONANOYL 4-HYDROXY-3-METHOXYBENZYLAMIDE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 2444-46-4 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 2998 |
| IUPAC Name | N-[(4-hydroxy-3-methoxyphenyl)methyl]nonanamide |
| InChI | InChI=1S/C17H27NO3/c1-3-4-5-6-7-8-9-17(20)18-13-14-10-11-15(19)16(12-14)21-2/h10-12,19H,3-9,13H2,1-2H3,(H,18,20) |
| InChI Key | RGOVYLWUIBMPGK-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC |
| Molecular Formula | C17H27NO3 |
| Wikipedia | nonivamide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 293.407 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 10 |
| Complexity | 283.0 |
| 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 A A A A A A A A A A A B A A A A H g A Q C A A A D A T B m A Y y B o L A B g C I A i F S E A C C C A A g I A A I i I E O j I g N J j K G s R u E c C t k 1 h G L u A e 4 2 J K O I A A B A A A A Q A B A A A I A A A C A A A A A A A A A A A = = |
| Topological Polar Surface Area | 58.6 |
| Monoisotopic Mass | 293.199 |
| Exact Mass | 293.199 |
| XLogP3 | None |
| XLogP3-AA | 4.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| 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+ | 0.8132 |
| Human Intestinal Absorption | HIA+ | 0.9962 |
| Caco-2 Permeability | Caco2+ | 0.5756 |
| P-glycoprotein Substrate | Substrate | 0.7051 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8536 |
| Non-inhibitor | 0.7822 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8017 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9147 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8307 |
| CYP450 2D6 Substrate | Substrate | 0.5236 |
| CYP450 3A4 Substrate | Substrate | 0.6216 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9359 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5698 |
| CYP450 2D6 Inhibitor | Inhibitor | 0.8426 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5699 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.6579 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7962 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9780 |
| Inhibitor | 0.7291 | |
| AMES Toxicity | AMES toxic | 0.6855 |
| Carcinogens | Non-carcinogens | 0.9148 |
| Fish Toxicity | High FHMT | 0.6110 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9839 |
| Honey Bee Toxicity | Low HBT | 0.6927 |
| Biodegradation | Not ready biodegradable | 0.7963 |
| Acute Oral Toxicity | III | 0.6916 |
| Carcinogenicity (Three-class) | Non-required | 0.7171 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.9102 | LogS |
| Caco-2 Permeability | 1.1004 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0539 | LD50, mol/kg |
| Fish Toxicity | 1.5355 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5803 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenols |
| Subclass | Methoxyphenols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Methoxyphenols |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Methoxyphenol - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Carboximidic acid - Carboximidic acid derivative - Ether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxygen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic nitrogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. |
From ClassyFire