Quinaldine
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Basic Info
| FADB-China ID | C0490 |
| Substance Name | Anesthetic |
| Substance Chinese Name | 麻醉剂 |
| Molecular Name | Quinaldine |
| Molecular Chinese Name | 喹哪啶 |
| 2D Structure | |
| CAS Number | 91-63-4 |
| PubChem CID | 7060 |
| Formula | C10H9N |
| IUPAC Name | 2-methylquinoline |
| InChI Key | SMUQFGGVLNAIOZ-UHFFFAOYSA-N |
| InChI | InChI=1S/C10H9N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-7H,1H3 |
| Canonical SMILES | CC1=NC2=CC=CC=C2C=C1 |
| Isomeric SMILES | CC1=NC2=CC=CC=C2C=C1 |
| CFM-ID 3.0 | URL Link |
| Related links | Planting/breeding, Transportation |
| Addition Purposes | Increased survival |
| Molecular Synonyms |
2-METHYLQUINOLINE
Quinaldine
91-63-4
Chinaldine
Khinaldin
Quinoline, 2-methyl-
2-Methyl-quinoline
Methylquinoline
2-Methylchinolin
CCRIS 1155
|
| Data Uploader | MinQing Cai |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 143.18 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 133 |
| Monoisotopic Mass | 143.073499295 |
| Exact Mass | 143.073499295 |
| XLogP | 2.6 |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9843 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7316 |
| P-glycoprotein Substrate | Non-substrate | 0.6957 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9307 |
| Non-inhibitor | 0.9721 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7734 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6679 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7755 |
| CYP450 2D6 Substrate | Non-substrate | 0.8226 |
| CYP450 3A4 Substrate | Non-substrate | 0.7131 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8974 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6730 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7249 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.8342 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8310 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7023 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9514 |
| Non-inhibitor | 0.8562 | |
| AMES Toxicity | AMES toxic | 0.9108 |
| Carcinogens | Non-carcinogens | 0.9288 |
| Fish Toxicity | High FHMT | 0.5766 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8835 |
| Honey Bee Toxicity | High HBT | 0.5402 |
| Biodegradation | Not ready biodegradable | 0.8665 |
| Acute Oral Toxicity | III | 0.8381 |
| Carcinogenicity (Three-class) | Non-required | 0.7083 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -2.1670 | LogS |
| Caco-2 Permeability | 1.6846 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.0970 | LD50, mol/kg |
| Fish Toxicity | 1.9939 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5077 | 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 |
Potential Illegal Additives
| ID | Structure | Name | Source | PubChem Link |
|---|---|---|---|---|
Isoquinoline |
FRCD |
Link |
||
Quinoline |
FRCD |
Link |
||
ISOQUINOLINE |
FRCD |
Link |
||
Isoquinoline, 3-methyl- |
HPV EPA Chemicals |
Link |
||
Quinoline, 2,6-dimethyl- |
HPV EPA Chemicals |
Link |
||
8-Quinolinol, 2-methyl- |
HPV EPA Chemicals |
Link |
||
Quinoline, 2-methyl-, hydrochloride (1:1) |
HPV EPA Chemicals, ToxCast & Tox21 Chemicals |
Link |