2-(1-Naphthyl)Acetamide
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Basic Info
| Common Name | 2-(1-Naphthyl)Acetamide(F05955) |
| 2D Structure | |
| FRCD ID | F05955 |
| CAS Number | 86-86-2 |
| PubChem CID | 6861 |
| Formula | C12H11NO |
| IUPAC Name | 2-naphthalen-1-ylacetamide |
| InChI Key | XFNJVKMNNVCYEK-UHFFFAOYSA-N |
| InChI | InChI=1S/C12H11NO/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,13,14) |
| Canonical SMILES | C1=CC=C2C(=C1)C=CC=C2CC(=O)N |
| Isomeric SMILES | C1=CC=C2C(=C1)C=CC=C2CC(=O)N |
| Synonyms |
1-Naphthylacetamide
2-(1-Naphthyl)acetamide
86-86-2
1-NAPHTHALENEACETAMIDE
Frufix
Rootone
Naphthaleneacetamide
Amid-Thin
Dirigol N
Amid-Thin W
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Naphthalenes |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Naphthalenes |
| Alternative Parents | |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Substituents | Naphthalene - Primary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 185.226 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 214 |
| Monoisotopic Mass | 185.084 |
| Exact Mass | 185.084 |
| XLogP | 2.1 |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9959 |
| Human Intestinal Absorption | HIA+ | 0.9973 |
| Caco-2 Permeability | Caco2+ | 0.7771 |
| P-glycoprotein Substrate | Non-substrate | 0.7457 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8758 |
| Non-inhibitor | 0.9739 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8180 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7248 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8338 |
| CYP450 2D6 Substrate | Non-substrate | 0.6999 |
| CYP450 3A4 Substrate | Non-substrate | 0.6197 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8803 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7436 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.5287 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.8188 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7215 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6434 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9821 |
| Non-inhibitor | 0.8777 | |
| AMES Toxicity | AMES toxic | 0.7481 |
| Carcinogens | Non-carcinogens | 0.7862 |
| Fish Toxicity | Low FHMT | 0.5695 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6088 |
| Honey Bee Toxicity | Low HBT | 0.6528 |
| Biodegradation | Not ready biodegradable | 0.8040 |
| Acute Oral Toxicity | III | 0.8111 |
| Carcinogenicity (Three-class) | Non-required | 0.5847 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.5970 | LogS |
| Caco-2 Permeability | 1.4182 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0713 | LD50, mol/kg |
| Fish Toxicity | 1.6859 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2049 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Pear | Japan | 0.1ppm | |||
| Apple | Japan | 0.1 ppm |