Naptalam
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Basic Info
| Common Name | Naptalam(F05736) |
| 2D Structure | |
| FRCD ID | F05736 |
| CAS Number | 132-66-1 |
| PubChem CID | 8594 |
| Formula | C18H13NO3 |
| IUPAC Name | 2-(naphthalen-1-ylcarbamoyl)benzoic acid |
| InChI Key | JXTHEWSKYLZVJC-UHFFFAOYSA-N |
| InChI | InChI=1S/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22) |
| Canonical SMILES | C1=CC=C2C(=C1)C=CC=C2NC(=O)C3=CC=CC=C3C(=O)O |
| Isomeric SMILES | C1=CC=C2C(=C1)C=CC=C2NC(=O)C3=CC=CC=C3C(=O)O |
| Synonyms |
Grelutin
Peach-Thin
NAPTALAM
132-66-1
Alanap
Alanape
Analape
Dyanap
N-1-Naphthylphthalamic acid
Mor-Cran
|
| 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 - Benzamide - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Monocyclic benzene moiety - Carboxamide group - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen 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 | 291.306 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 423 |
| Monoisotopic Mass | 291.09 |
| Exact Mass | 291.09 |
| XLogP | 3.5 |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| 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+ | 0.9657 |
| Human Intestinal Absorption | HIA+ | 0.9571 |
| Caco-2 Permeability | Caco2+ | 0.6303 |
| P-glycoprotein Substrate | Non-substrate | 0.7991 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9237 |
| Non-inhibitor | 0.9074 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9477 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6605 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7691 |
| CYP450 2D6 Substrate | Non-substrate | 0.8640 |
| CYP450 3A4 Substrate | Non-substrate | 0.6667 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6886 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9053 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9146 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9179 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9774 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9279 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9938 |
| Non-inhibitor | 0.9212 | |
| AMES Toxicity | Non AMES toxic | 0.7465 |
| Carcinogens | Non-carcinogens | 0.7292 |
| Fish Toxicity | High FHMT | 0.8956 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7748 |
| Honey Bee Toxicity | Low HBT | 0.8511 |
| Biodegradation | Not ready biodegradable | 0.7392 |
| Acute Oral Toxicity | IV | 0.7207 |
| Carcinogenicity (Three-class) | Non-required | 0.6652 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.8825 | LogS |
| Caco-2 Permeability | 1.2336 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5827 | LD50, mol/kg |
| Fish Toxicity | 1.4384 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0373 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Muskmelons (Other Than Those Listed In This Item) | Canada | 0.1mg/kg | |||
| Other Cucurbitaceous Vegetables | Japan | 0.1ppm | |||
| Makuwauri Melon | Japan | 0.1ppm | |||
| Melons | Japan | 0.1ppm | |||
| Water Melon | Japan | 0.1ppm | |||
| Oriental Pickling Melon(Vegetable) | Japan | 0.1ppm | |||
| Pumpkin(Including Squash) | Japan | 0.1ppm | |||
| Cucumber(Including Gherkin) | Japan | 0.1ppm | |||
| Cantaloupes | Canada | 0.1mg/kg | |||
| Citron Melons | Canada | 0.1mg/kg | |||
| Cucumbers | Canada | 0.1mg/kg | |||
| Watermelons | Canada | 0.1mg/kg |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Auxin Biosynthesis, Accumulation, Action and Transport are Involved inStress-Induced Microspore Embryogenesis Initiation and Progression in Brassicanapus. | Plant Cell Physiol | 2015 Jul | 25907568 |
| Antiadhesion as a functional concept for prevention of pathogens: N-Phenylpropenoyl-L-amino acid amides as inhibitors of the Helicobacter pylori BabA outer membrane protein. | Mol Nutr Food Res | 2011 Jul | 21520488 |
| Inhibition of auxin transport from the ovary or from the apical shoot inducesparthenocarpic fruit-set in tomato mediated by gibberellins. | Plant Physiol | 2010 Jun | 20388661 |
| Inhibited polar auxin transport results in aberrant embryo development in Norway spruce. | New Phytol | 2008 | 18042199 |
| Interactions between auxin transport and the actin cytoskeleton in developmental polarity of Fucus distichus embryos in response to light and gravity. | Plant Physiol | 2004 May | 15122028 |