Tripelennamine
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Basic Info
| Common Name | Tripelennamine(F06174) |
| 2D Structure | |
| FRCD ID | F06174 |
| CAS Number | |
| PubChem CID | 5587 |
| Formula | C16H21N3 |
| IUPAC Name | N'-benzyl-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine |
| InChI Key | UFLGIAIHIAPJJC-UHFFFAOYSA-N |
| InChI | InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3 |
| Canonical SMILES | CN(C)CCN(CC1=CC=CC=C1)C2=CC=CC=N2 |
| Isomeric SMILES | CN(C)CCN(CC1=CC=CC=C1)C2=CC=CC=N2 |
| Synonyms |
Resistamine
tripelennamine
Pyribenzamine
Tripelennamin
Pyrinamine base
Benzoxale
Piribenzil
Cizaron
Tonaril
Tripelennamina
|
| Classifies |
Predicted: Veterinary Drug
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzylamines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 2-benzylaminopyridines |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 2-benzylaminopyridine - Dialkylarylamine - Aminopyridine - Pyridine - Imidolactam - Heteroaromatic compound - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 2-benzylaminopyridines. These are aromatic compounds containing pyridine ring substituted at the 2-position by a benzylamine group. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 255.365 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Complexity | 236 |
| Monoisotopic Mass | 255.174 |
| Exact Mass | 255.174 |
| XLogP | 3.3 |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| 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+ | 0.9134 |
| Human Intestinal Absorption | HIA+ | 0.9325 |
| Caco-2 Permeability | Caco2+ | 0.7269 |
| P-glycoprotein Substrate | Substrate | 0.7902 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9577 |
| Non-inhibitor | 0.9639 | |
| Renal Organic Cation Transporter | Inhibitor | 0.7383 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.3894 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8052 |
| CYP450 2D6 Substrate | Non-substrate | 0.9116 |
| CYP450 3A4 Substrate | Non-substrate | 0.5332 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5861 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8713 |
| CYP450 2D6 Inhibitor | Inhibitor | 0.8663 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5878 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9792 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8473 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7151 |
| Inhibitor | 0.6518 | |
| AMES Toxicity | Non AMES toxic | 0.9483 |
| Carcinogens | Non-carcinogens | 0.9032 |
| Fish Toxicity | High FHMT | 0.5521 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9068 |
| Honey Bee Toxicity | Low HBT | 0.8863 |
| Biodegradation | Not ready biodegradable | 0.9961 |
| Acute Oral Toxicity | III | 0.8579 |
| Carcinogenicity (Three-class) | Non-required | 0.6405 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.5775 | LogS |
| Caco-2 Permeability | 1.4101 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3139 | LD50, mol/kg |
| Fish Toxicity | 1.6335 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8031 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Milk | Japan | 0.02ppm | |||
| Cattle,Edible Offal | Japan | 0.2ppm | |||
| Cattle,Kidney | Japan | 0.2ppm | |||
| Cattle,Liver | Japan | 0.2ppm | |||
| Cattle,Fat | Japan | 0.2ppm | |||
| Cattle,Muscle | Japan | 0.2ppm |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Discriminative-stimulus effects of midazolam in squirrel monkeys: comparison with other drugs and antagonism by Ro 15-1788. | J Pharmacol Exp Ther | 1985 Nov | 2932547 |
| Penicillium viridicatum mycotoxicosis in the rat. IV. Attempts to modify the tissue responses. | Food Cosmet Toxicol | 1974 Jun | 4155396 |