Hypnodil V
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Basic Info
| FADB-China ID | C0493 |
| Substance Name | Anesthetic |
| Substance Chinese Name | 麻醉剂 |
| Molecular Name | Hypnodil V |
| Molecular Chinese Name | 苄咪甲酯 |
| 2D Structure | |
| CAS Number | 5377-20-8 |
| PubChem CID | 21474 |
| Formula | C13H14N2O2 |
| IUPAC Name | Methyl 3-(1-phenylethyl)imidazole-4-carboxylate |
| InChI Key | FHFZEKYDSVTYLL-UHFFFAOYSA-N |
| InChI | InChI=1S/C13H14N2O2/c1-10(11-6-4-3-5-7-11)15-9-14-8-12(15)13(16)17-2/h3-10H,1-2H3 |
| Canonical SMILES | CC(C1=CC=CC=C1)N2C=NC=C2C(=O)OC |
| Isomeric SMILES | CC(C1=CC=CC=C1)N2C=NC=C2C(=O)OC |
| CFM-ID 3.0 | URL Link |
| Related links | Planting/breeding, Transportation |
| Addition Purposes | Increased survival |
| Molecular Synonyms |
Hypnodil
Methoxymol
5377-20-8
Aquacalm
Methoxymol R7315
Metomidate [INN:BAN]
Metomidatum [INN-Latin]
Metomidato [INN-Spanish]
Metomidate
Methoxymol R-7315
|
| Data Uploader | MinQing Cai |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 230.26 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 264 |
| Monoisotopic Mass | 230.1055277 |
| Exact Mass | 230.1055277 |
| XLogP | 2.7 |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| 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+ | 0.9636 |
| Human Intestinal Absorption | HIA+ | 0.9728 |
| Caco-2 Permeability | Caco2+ | 0.7469 |
| P-glycoprotein Substrate | Non-substrate | 0.7737 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8477 |
| Non-inhibitor | 0.8710 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8088 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7882 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7673 |
| CYP450 2D6 Substrate | Non-substrate | 0.8794 |
| CYP450 3A4 Substrate | Non-substrate | 0.7194 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6815 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9518 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9012 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6078 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.5788 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6234 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9647 |
| Non-inhibitor | 0.8876 | |
| AMES Toxicity | Non AMES toxic | 0.8160 |
| Carcinogens | Non-carcinogens | 0.9344 |
| Fish Toxicity | High FHMT | 0.5959 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5684 |
| Honey Bee Toxicity | Low HBT | 0.7709 |
| Biodegradation | Not ready biodegradable | 0.5895 |
| Acute Oral Toxicity | II | 0.5185 |
| Carcinogenicity (Three-class) | Non-required | 0.4926 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.0804 | LogS |
| Caco-2 Permeability | 1.4031 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.6670 | LD50, mol/kg |
| Fish Toxicity | 1.5182 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1805 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0141 |
| Food Image |  |
| Food Name | Aquatic products |
| Food Chinese Name | 水产品 |
| Food Type | Processed food |
| References | 鱼用麻醉剂安全性研究进展 |