Fenpropidin
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Basic Info
| Common Name | Fenpropidin(F06274) |
| 2D Structure | |
| FRCD ID | F06274 |
| CAS Number | 67306-00-7 |
| PubChem CID | 91694 |
| Formula | C19H31N |
| IUPAC Name | 1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine |
| InChI Key | MGNFYQILYYYUBS-UHFFFAOYSA-N |
| InChI | InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3 |
| Canonical SMILES | CC(CC1=CC=C(C=C1)C(C)(C)C)CN2CCCCC2 |
| Isomeric SMILES | CC(CC1=CC=C(C=C1)C(C)(C)C)CN2CCCCC2 |
| Synonyms |
Fenpropidin
Fenpropidine
Patrol
67306-00-7
Fenpropidin [BSI:ISO]
Fenpropidine [ISO-French]
1-(3-(4-tert-Butylphenyl)-2-methylpropyl)piperidine
1-(3-(4-(1,1-Dimethylethyl)phenyl)-2-methylpropyl)piperidine
CGA 114900
BRN 1245248
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenylpropanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpropanes |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenylpropane - Aralkylamine - Piperidine - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 273.464 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 5 |
| Complexity | 264 |
| Monoisotopic Mass | 273.246 |
| Exact Mass | 273.246 |
| XLogP | 5.5 |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| 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+ | 0.9535 |
| Human Intestinal Absorption | HIA+ | 0.9661 |
| Caco-2 Permeability | Caco2+ | 0.7817 |
| P-glycoprotein Substrate | Substrate | 0.7489 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5911 |
| Non-inhibitor | 0.5479 | |
| Renal Organic Cation Transporter | Inhibitor | 0.7294 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4321 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8329 |
| CYP450 2D6 Substrate | Non-substrate | 0.6499 |
| CYP450 3A4 Substrate | Substrate | 0.5989 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8867 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9482 |
| CYP450 2D6 Inhibitor | Inhibitor | 0.8288 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6409 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6317 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8816 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.5879 |
| Inhibitor | 0.8169 | |
| AMES Toxicity | Non AMES toxic | 0.9306 |
| Carcinogens | Non-carcinogens | 0.8430 |
| Fish Toxicity | High FHMT | 0.7804 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9789 |
| Honey Bee Toxicity | Low HBT | 0.7182 |
| Biodegradation | Not ready biodegradable | 0.9658 |
| Acute Oral Toxicity | III | 0.8231 |
| Carcinogenicity (Three-class) | Non-required | 0.6380 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.8573 | LogS |
| Caco-2 Permeability | 1.3034 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3076 | LD50, mol/kg |
| Fish Toxicity | 1.2460 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8920 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Citrus fruits | 0110000 | European Union | 0.01* | 14/08/2014 | |
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.01* | 14/08/2014 | |
| Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,) | 0110020 | European Union | 0.01* | 14/08/2014 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.01* | 14/08/2014 | |
| Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 0.01* | 14/08/2014 | |
| Mandarins (Calamondins, Clementines, Cleopatra mandarins, Minneolas, Satsumas/clausellinas, Tangerines/dancy mandarins, Tangors, Other hybrids of Citrus reticulata, not elsewhere mentioned,) | 0110050 | European Union | 0.01* | 14/08/2014 | |
| Others (2) | 0110990 | European Union | 0.01* | 14/08/2014 | |
| Tree nuts | 0120000 | European Union | 0.01* | 14/08/2014 | |
| Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,) | 0120010 | European Union | 0.01* | 14/08/2014 | |
| Brazil nuts | 0120020 | European Union | 0.01* | 14/08/2014 | |
| Cashew nuts | 0120030 | European Union | 0.01* | 14/08/2014 | |
| Chestnuts | 0120040 | European Union | 0.01* | 14/08/2014 | |
| Coconuts (Areca nuts/betel nuts,) | 0120050 | European Union | 0.01* | 14/08/2014 | |
| Hazelnuts/cobnuts (Acorns, Filberts,) | 0120060 | European Union | 0.01* | 14/08/2014 | |
| Macadamias | 0120070 | European Union | 0.01* | 14/08/2014 | |
| Pecans (Hickory nuts,) | 0120080 | European Union | 0.01* | 14/08/2014 | |
| Pistachios | 0120100 | European Union | 0.01* | 14/08/2014 | |
| Walnuts | 0120110 | European Union | 0.01* | 14/08/2014 | |
| Others (2) | 0120990 | European Union | 0.01* | 14/08/2014 | |
| Pome fruits | 0130000 | European Union | 0.01* | 14/08/2014 |