Imidocarb
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Basic Info
| Common Name | Imidocarb(F06168) |
| 2D Structure | |
| FRCD ID | F06168 |
| CAS Number | 27885-92-3 |
| PubChem CID | 21389 |
| Formula | C19H20N6O |
| IUPAC Name | 1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea |
| InChI Key | SCEVFJUWLLRELN-UHFFFAOYSA-N |
| InChI | InChI=1S/C19H20N6O/c26-19(24-15-5-1-3-13(11-15)17-20-7-8-21-17)25-16-6-2-4-14(12-16)18-22-9-10-23-18/h1-6,11-12H,7-10H2,(H,20,21)(H,22,23)(H2,24,25,26) |
| Canonical SMILES | C1CN=C(N1)C2=CC(=CC=C2)NC(=O)NC3=CC=CC(=C3)C4=NCCN4 |
| Isomeric SMILES | C1CN=C(N1)C2=CC(=CC=C2)NC(=O)NC3=CC=CC(=C3)C4=NCCN4 |
| Synonyms |
Imidocarbo
Imidocarbum [INN-Latin]
Imidocarb
27885-92-3
Imidocarbum
Imidocarbe
1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea
Imidocarb [INN:BAN]
UNII-8USS3K0VDH
Imidocarbe [INN-French]
|
| Classifies |
Predicted: Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | N-phenylureas |
| Intermediate Tree Nodes | Not available |
| Direct Parent | N-phenylureas |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | N-phenylurea - Imidolactam - 2-imidazoline - Carbonic acid derivative - Urea - Amidine - Carboxylic acid amidine - Carboximidamide - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxide - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 348.41 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 526 |
| Monoisotopic Mass | 348.17 |
| Exact Mass | 348.17 |
| XLogP | 0.4 |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| 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+ | 0.9903 |
| Human Intestinal Absorption | HIA+ | 0.9937 |
| Caco-2 Permeability | Caco2- | 0.5304 |
| P-glycoprotein Substrate | Substrate | 0.6501 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9227 |
| Non-inhibitor | 0.7546 | |
| Renal Organic Cation Transporter | Inhibitor | 0.5624 |
| Distribution | ||
| Subcellular localization | Nucleus | 0.5503 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7021 |
| CYP450 2D6 Substrate | Non-substrate | 0.5882 |
| CYP450 3A4 Substrate | Non-substrate | 0.6362 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6123 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7074 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.6900 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7757 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6899 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6923 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9318 |
| Non-inhibitor | 0.5624 | |
| AMES Toxicity | Non AMES toxic | 0.6613 |
| Carcinogens | Non-carcinogens | 0.8893 |
| Fish Toxicity | Low FHMT | 0.5340 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9669 |
| Honey Bee Toxicity | Low HBT | 0.8473 |
| Biodegradation | Not ready biodegradable | 0.9947 |
| Acute Oral Toxicity | III | 0.6283 |
| Carcinogenicity (Three-class) | Non-required | 0.5933 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.4921 | LogS |
| Caco-2 Permeability | 0.7619 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4878 | LD50, mol/kg |
| Fish Toxicity | 2.0629 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7271 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Milk | Japan | 0.05ppm | |||
| Cattle,Kidney | Japan | 2ppm | |||
| Cattle,Liver | Japan | 1.5ppm | |||
| Cattle,Fat | Japan | 0.05ppm | |||
| Cattle,Muscle | Japan | 0.3ppm |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Possibilities to control Ichthyophthirius multifiliis infestation with medicated feed in rainbow trout (Oncorhynchus mykiss) and chub (Leuciscus cephalus). | Parasitol Res | 2014 Mar | 24419403 |
| [Determination of imidocarb residue in swine tissues by high performance liquidchromatography]. | Se Pu | 2011 Aug | 22128738 |
| Residue depletion of imidocarb in Swine tissue. | J Agric Food Chem | 2009 Mar 25 | 19243130 |
| Pharmacokinetics of imidocarb dipropionate in horses after intramuscularadministration. | Equine Vet J | 2002 Sep | 12358005 |
| Imidocarb residues in edible bovine tissues and in vitro assessment of imidocarb metabolism and cytotoxicity. | Drug Metab Dispos | 1995 Apr | 7600919 |