Phenmetrazine
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Basic Info
| FADB-China ID | C0480 |
| Substance Name | Anorexics |
| Substance Chinese Name | 抑制食欲药物 |
| Molecular Name | Phenmetrazine |
| Molecular Chinese Name | 苯甲吗啉 |
| 2D Structure | |
| CAS Number | 134-49-6 |
| PubChem CID | 4762 |
| Formula | C11H15NO |
| IUPAC Name | 3-methyl-2-phenylmorpholine |
| InChI Key | OOBHFESNSZDWIU-UHFFFAOYSA-N |
| InChI | InChI=1S/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3 |
| Canonical SMILES | CC1C(OCCN1)C2=CC=CC=C2 |
| Isomeric SMILES | CC1C(OCCN1)C2=CC=CC=C2 |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Enhance health care function |
| Molecular Synonyms |
3-Methyl-2-phenylmorpholine
Oxazimedrine
Phenmetrazin
Fenmetrazin
134-49-6
Defenmetrazin
Phenmetrazinum
Psychamine A 66
Phenmetrazine
Fenmetrazina
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 177.24 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 154 |
| Monoisotopic Mass | 177.11536411 |
| Exact Mass | 177.11536411 |
| XLogP | 1.4 |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9723 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7082 |
| P-glycoprotein Substrate | Substrate | 0.5953 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7284 |
| Non-inhibitor | 0.9708 | |
| Renal Organic Cation Transporter | Inhibitor | 0.5000 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6181 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7859 |
| CYP450 2D6 Substrate | Non-substrate | 0.5985 |
| CYP450 3A4 Substrate | Non-substrate | 0.5798 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6065 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9188 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.6846 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7002 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8524 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7188 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7603 |
| Non-inhibitor | 0.7129 | |
| AMES Toxicity | Non AMES toxic | 0.8037 |
| Carcinogens | Non-carcinogens | 0.9102 |
| Fish Toxicity | Low FHMT | 0.7368 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6062 |
| Honey Bee Toxicity | Low HBT | 0.7628 |
| Biodegradation | Not ready biodegradable | 0.9538 |
| Acute Oral Toxicity | II | 0.7451 |
| Carcinogenicity (Three-class) | Non-required | 0.6373 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -1.3175 | LogS |
| Caco-2 Permeability | 1.4571 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.6487 | LD50, mol/kg |
| Fish Toxicity | 2.1588 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1589 | 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 |
Potential Illegal Additives
| ID | Structure | Name | Source | PubChem Link |
|---|---|---|---|---|
Phendimetrazine |
DrugBank, |
Link |