Pseudoephedrine
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Basic Info
| FADB-China ID | C0489 |
| Substance Name | Stimulants |
| Substance Chinese Name | 兴奋剂 |
| Molecular Name | Pseudoephedrine |
| Molecular Chinese Name | 伪麻黄碱 |
| 2D Structure | |
| CAS Number | None |
| PubChem CID | 7028 |
| Formula | C10H15NO |
| IUPAC Name | (1S,2S)-2-(methylamino)-1-phenylpropan-1-ol |
| InChI Key | KWGRBVOPPLSCSI-WCBMZHEXSA-N |
| InChI | InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10+/m0/s1 |
| Canonical SMILES | CC(C(C1=CC=CC=C1)O)NC |
| Isomeric SMILES | C[C@@H]([C@H](C1=CC=CC=C1)O)NC |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Enhance health care function |
| Molecular Synonyms |
(+)-Pseudoephedrine
Isoephedrine
D-Pseudoephedrine
Sudafed
Trans-Ephedrine
D-Isoephedrine
Psi-ephedrine
D-psi-Ephedrine
PSEUDOEPHEDRINE
Psi-ephedrin
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 165.23 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 121 |
| Monoisotopic Mass | 165.11536411 |
| Exact Mass | 165.11536411 |
| XLogP | 0.9 |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Defined Atom Stereocenter Count | 2 |
| 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+ | 0.5638 |
| Human Intestinal Absorption | HIA+ | 0.9645 |
| Caco-2 Permeability | Caco2+ | 0.8866 |
| P-glycoprotein Substrate | Non-substrate | 0.7182 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9795 |
| Non-inhibitor | 0.9840 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8965 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5451 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8001 |
| CYP450 2D6 Substrate | Non-substrate | 0.7839 |
| CYP450 3A4 Substrate | Non-substrate | 0.7235 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5595 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7209 |
| CYP450 2D6 Inhibitor | Inhibitor | 0.5846 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5737 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9431 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9070 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9329 |
| Non-inhibitor | 0.9277 | |
| AMES Toxicity | Non AMES toxic | 0.9517 |
| Carcinogens | Non-carcinogens | 0.7739 |
| Fish Toxicity | Low FHMT | 0.6240 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9074 |
| Honey Bee Toxicity | Low HBT | 0.5194 |
| Biodegradation | Not ready biodegradable | 0.7807 |
| Acute Oral Toxicity | III | 0.8940 |
| Carcinogenicity (Three-class) | Non-required | 0.7401 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -0.4821 | LogS |
| Caco-2 Permeability | 1.1338 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.3882 | LD50, mol/kg |
| Fish Toxicity | 3.0367 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2968 | 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 |
References
| Title | DOI/PubMed/ISSN |
|---|---|
| Validated quantification method for five ephedrines in dietary supplements using LC-MS/MS: Application to 503 cases. | 27846433 |
| Rapid on-site detection of ephedrine and its analogues used as adulterants in slimming dietary supplements by TLC-SERS. | 25542571 |
| Adulteration of Dietary Supplements by the Illegal Addition of Synthetic Drugs: A Review |