Fluoxetine
(right click,save link as to download,it is a temp file,please download as soon as possible, you can also use CTRL+S to save the whole html page)
Basic Info
| FADB-China ID | C0550 |
| Substance Name | Antidepressant |
| Substance Chinese Name | 抗抑郁剂 |
| Molecular Name | Fluoxetine |
| Molecular Chinese Name | 氟西汀 |
| 2D Structure | |
| CAS Number | 54910-89-3 |
| PubChem CID | 3386 |
| Formula | C17H18F3NO |
| IUPAC Name | N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine |
| InChI Key | RTHCYVBBDHJXIQ-UHFFFAOYSA-N |
| InChI | InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3 |
| Canonical SMILES | CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F |
| Isomeric SMILES | CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Enhance health care function |
| Molecular Synonyms |
Fluoxetine
54910-89-3
Fluoxetin
Fluoxetina
Pulvules
Portal
Animex-On
Fluoxetinum
Fluoxetina [Spanish]
Eufor
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 309.33 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 6 |
| Complexity | 308 |
| Monoisotopic Mass | 309.13404869 |
| Exact Mass | 309.13404869 |
| XLogP | 4 |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| 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+ | 0.9830 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8867 |
| P-glycoprotein Substrate | Substrate | 0.5899 |
| P-glycoprotein Inhibitor | Inhibitor | 0.8565 |
| Inhibitor | 0.5459 | |
| Renal Organic Cation Transporter | Inhibitor | 0.5633 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5725 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7475 |
| CYP450 2D6 Substrate | Substrate | 0.8918 |
| CYP450 3A4 Substrate | Substrate | 0.5754 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9107 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9070 |
| CYP450 2D6 Inhibitor | Inhibitor | 0.8932 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.8993 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.7959 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7149 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Strong inhibitor | 0.6058 |
| Inhibitor | 0.8467 | |
| AMES Toxicity | Non AMES toxic | 0.7105 |
| Carcinogens | Non-carcinogens | 0.8089 |
| Fish Toxicity | High FHMT | 0.9558 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9722 |
| Honey Bee Toxicity | High HBT | 0.5633 |
| Biodegradation | Not ready biodegradable | 0.9868 |
| Acute Oral Toxicity | III | 0.7805 |
| Carcinogenicity (Three-class) | Non-required | 0.7114 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.9179 | LogS |
| Caco-2 Permeability | 1.1953 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.6048 | LD50, mol/kg |
| Fish Toxicity | 0.8497 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2449 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0142 |
| Food Image |  |
| Food Name | Plant food supplements |
| Food Chinese Name | 植物食品补充剂 |
| Food Type | Processed food |
| References | Adulteration of Dietary Supplements by the Illegal Addition of Synthetic Drugs: A Review |