Naproanilide
(right click,save link as to download,it is a temp file,please download as soon as possible, you can also use CTRL+S to save the whole html page)
Basic Info
| Common Name | Naproanilide(F05805) |
| 2D Structure | |
| FRCD ID | F05805 |
| CAS Number | 52570-16-8 |
| PubChem CID | 40413 |
| Formula | C19H17NO2 |
| IUPAC Name | 2-naphthalen-2-yloxy-N-phenylpropanamide |
| InChI Key | LVKTWOXHRYGDMM-UHFFFAOYSA-N |
| InChI | InChI=1S/C19H17NO2/c1-14(19(21)20-17-9-3-2-4-10-17)22-18-12-11-15-7-5-6-8-16(15)13-18/h2-14H,1H3,(H,20,21) |
| Canonical SMILES | CC(C(=O)NC1=CC=CC=C1)OC2=CC3=CC=CC=C3C=C2 |
| Isomeric SMILES | CC(C(=O)NC1=CC=CC=C1)OC2=CC3=CC=CC=C3C=C2 |
| Synonyms |
alpha-(2-Naphthoxy)propionanilide
2-(2-Naphthalenyloxy)-N-phenylpropanamide
Naproanilide
Uribest
Naproanalide
alpha-(beta-Naphthoxy)propionanilide
52570-16-8
MT 101
2-(2-NAPHTHYLOXY)PROPIONANILIDE
BRN 2746253
|
| 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 - Alkyl aryl ether - Monocyclic benzene moiety - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Ether - Carboximidic acid derivative - Carboximidic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - 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 | 291.35 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 364 |
| Monoisotopic Mass | 291.126 |
| Exact Mass | 291.126 |
| XLogP | 4.4 |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| 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 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9765 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7781 |
| P-glycoprotein Substrate | Non-substrate | 0.7476 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6866 |
| Non-inhibitor | 0.5722 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9081 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5120 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7022 |
| CYP450 2D6 Substrate | Substrate | 0.6226 |
| CYP450 3A4 Substrate | Substrate | 0.6072 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9208 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7470 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8998 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5845 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8452 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7259 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9771 |
| Non-inhibitor | 0.8412 | |
| AMES Toxicity | AMES toxic | 0.9570 |
| Carcinogens | Non-carcinogens | 0.8616 |
| Fish Toxicity | High FHMT | 0.7847 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8784 |
| Honey Bee Toxicity | Low HBT | 0.5231 |
| Biodegradation | Not ready biodegradable | 0.8173 |
| Acute Oral Toxicity | IV | 0.6327 |
| Carcinogenicity (Three-class) | Warning | 0.4755 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.7617 | LogS |
| Caco-2 Permeability | 1.5673 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3194 | LD50, mol/kg |
| Fish Toxicity | 0.9849 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2597 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Rice(Brown Rice) | Japan | 0.05ppm |