Tricaine
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Basic Info
| FADB-China ID | C0504 |
| Substance Name | Anesthetic |
| Substance Chinese Name | 麻醉剂 |
| Molecular Name | Tricaine |
| Molecular Chinese Name | 三卡因 |
| 2D Structure | |
| CAS Number | 886-86-2 |
| PubChem CID | 261501 |
| Formula | C10H15NO5S |
| IUPAC Name | Ethyl 3-aminobenzoate;methanesulfonic acid |
| InChI Key | FQZJYWMRQDKBQN-UHFFFAOYSA-N |
| InChI | InChI=1S/C9H11NO2.CH4O3S/c1-2-12-9(11)7-4-3-5-8(10)6-7;1-5(2,3)4/h3-6H,2,10H2,1H3;1H3,(H,2,3,4) |
| Canonical SMILES | CCOC(=O)C1=CC(=CC=C1)N.CS(=O)(=O)O |
| Isomeric SMILES | CCOC(=O)C1=CC(=CC=C1)N.CS(=O)(=O)O |
| CFM-ID 3.0 | URL Link |
| Related links | Planting/breeding, Transportation |
| Addition Purposes | Increased survival |
| Molecular Synonyms |
886-86-2
Tricaine methanesulfonate
Tricaine
Metacaine
MS-222
Finquel
Tricaine mesylate
Ethyl m-aminobenzoate methanesulfonate
Ethyl 3-aminobenzoate methanesulfonate
3-Aminobenzoic acid ethyl ester methanesulfonate
|
| Data Uploader | MinQing Cai |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 261.3 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 3 |
| Complexity | 251 |
| Monoisotopic Mass | 261.06709376 |
| Exact Mass | 261.06709376 |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| 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 | 2 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8712 |
| Human Intestinal Absorption | HIA+ | 0.6966 |
| Caco-2 Permeability | Caco2- | 0.5993 |
| P-glycoprotein Substrate | Non-substrate | 0.8410 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9219 |
| Non-inhibitor | 0.9629 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9364 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4337 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8757 |
| CYP450 2D6 Substrate | Non-substrate | 0.8142 |
| CYP450 3A4 Substrate | Non-substrate | 0.6512 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8251 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8012 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9165 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7930 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9762 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9635 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9487 |
| Non-inhibitor | 0.8922 | |
| AMES Toxicity | Non AMES toxic | 0.5570 |
| Carcinogens | Carcinogens | 0.7613 |
| Fish Toxicity | High FHMT | 0.8294 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5471 |
| Honey Bee Toxicity | Low HBT | 0.5174 |
| Biodegradation | Not ready biodegradable | 0.9221 |
| Acute Oral Toxicity | III | 0.5855 |
| Carcinogenicity (Three-class) | Non-required | 0.6433 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -2.3164 | LogS |
| Caco-2 Permeability | 0.1780 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.0182 | LD50, mol/kg |
| Fish Toxicity | 1.8270 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2313 | 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 | 用于鱼类的麻醉剂及麻醉管理 |