Norpseudoephedrine
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Basic Info
| FADB-China ID | C0492 |
| Substance Name | Stimulants |
| Substance Chinese Name | 兴奋剂 |
| Molecular Name | Norpseudoephedrine |
| Molecular Chinese Name | 去甲伪麻黄碱 |
| 2D Structure | |
| CAS Number | None |
| PubChem CID | 441457 |
| Formula | C9H13NO |
| IUPAC Name | (1S,2S)-2-amino-1-phenylpropan-1-ol |
| InChI Key | DLNKOYKMWOXYQA-IONNQARKSA-N |
| InChI | InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m0/s1 |
| Canonical SMILES | CC(C(C1=CC=CC=C1)O)N |
| Isomeric SMILES | C[C@@H]([C@H](C1=CC=CC=C1)O)N |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Enhance health care function |
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 151.21 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 110 |
| Monoisotopic Mass | 151.09971404 |
| Exact Mass | 151.09971404 |
| XLogP | 0.8 |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.5843 |
| Human Intestinal Absorption | HIA+ | 0.9871 |
| Caco-2 Permeability | Caco2+ | 0.7568 |
| P-glycoprotein Substrate | Non-substrate | 0.7276 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9849 |
| Non-inhibitor | 0.9917 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9113 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7779 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8077 |
| CYP450 2D6 Substrate | Non-substrate | 0.8418 |
| CYP450 3A4 Substrate | Non-substrate | 0.8063 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9046 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9071 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9231 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9026 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9261 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9096 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9446 |
| Non-inhibitor | 0.9370 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.6929 |
| Fish Toxicity | Low FHMT | 0.6482 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7733 |
| Honey Bee Toxicity | Low HBT | 0.5715 |
| Biodegradation | Not ready biodegradable | 0.6917 |
| Acute Oral Toxicity | III | 0.8360 |
| Carcinogenicity (Three-class) | Non-required | 0.6955 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -0.3260 | LogS |
| Caco-2 Permeability | 0.8547 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.0244 | LD50, mol/kg |
| Fish Toxicity | 3.0332 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3589 | 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 |
|---|---|---|---|---|
(+)-Pseudoephedrine |
DrugBank, National Health Commission of the People's Republic of China, DEA Chemicals, T3DB, OpenFoodTox |
Link |
||
Pseudoephedrine |
DrugBank, National Health Commission of the People's Republic of China, DEA Chemicals, T3DB, OpenFoodTox |
Link |
||
Ephedrine |
DrugBank, National Health Commission of the People's Republic of China, DEA Chemicals, T3DB, OpenFoodTox |
Link |
||
1-Phenylpropan-1-ol |
FRCD |
Link |
||
Metaraminol |
DrugBank, |
Link |
||
1-Phenyl-1-Propanol |
FRCD |
Link |
||
1-PHENYL-1-PROPANOL |
FRCD |
Link |
||
(-)-Ephedrine |
DrugBank, National Health Commission of the People's Republic of China, DEA Chemicals, T3DB, OpenFoodTox |
Link |
References
| Title | DOI/PubMed/ISSN |
|---|---|
| Development of a liquid chromatography tandem mass spectrometry method for simultaneous determination of eight adulterants in slimming functional foods. | 21899853 |
| Adulteration of Dietary Supplements by the Illegal Addition of Synthetic Drugs: A Review |