Methamphetamine
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Basic Info
| FADB-China ID | C0502 |
| Substance Name | Stimulants |
| Substance Chinese Name | 兴奋剂 |
| Molecular Name | Methamphetamine |
| Molecular Chinese Name | 甲基苯丙胺 |
| 2D Structure | |
| CAS Number | None |
| PubChem CID | 10836 |
| Formula | C10H15N |
| IUPAC Name | (2S)-N-methyl-1-phenylpropan-2-amine |
| InChI Key | MYWUZJCMWCOHBA-VIFPVBQESA-N |
| InChI | InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1 |
| Canonical SMILES | CC(CC1=CC=CC=C1)NC |
| Isomeric SMILES | C[C@@H](CC1=CC=CC=C1)NC |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Enhance health care function |
| Molecular Synonyms |
METHAMPHETAMINE
D-Deoxyephedrine
D-Desoxyephedrine
D-Methamphetamine
D-N-Methylamphetamine
Metamphetamine
L-Methamphetamine
D-Methylamphetamine
Methylamphetamine
Metamfetamine
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 149.23 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Complexity | 95 |
| Monoisotopic Mass | 149.12044949 |
| Exact Mass | 149.12044949 |
| XLogP | 2.1 |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Defined Atom Stereocenter Count | 1 |
| 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+ | 0.9695 |
| Human Intestinal Absorption | HIA+ | 0.9930 |
| Caco-2 Permeability | Caco2+ | 0.8675 |
| P-glycoprotein Substrate | Non-substrate | 0.6682 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9338 |
| Non-inhibitor | 0.9816 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7360 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.8644 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7898 |
| CYP450 2D6 Substrate | Substrate | 0.8919 |
| CYP450 3A4 Substrate | Non-substrate | 0.7000 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6771 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9570 |
| CYP450 2D6 Inhibitor | Inhibitor | 0.8695 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7754 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9536 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9095 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9443 |
| Non-inhibitor | 0.9118 | |
| AMES Toxicity | Non AMES toxic | 0.9306 |
| Carcinogens | Non-carcinogens | 0.8161 |
| Fish Toxicity | High FHMT | 0.8914 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9569 |
| Honey Bee Toxicity | Low HBT | 0.5191 |
| Biodegradation | Not ready biodegradable | 0.7508 |
| Acute Oral Toxicity | II | 0.7678 |
| Carcinogenicity (Three-class) | Non-required | 0.7799 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -2.2176 | LogS |
| Caco-2 Permeability | 1.7532 | LogPapp, cm/s |
| Rat Acute Toxicity | 3.1862 | LD50, mol/kg |
| Fish Toxicity | 1.0832 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5067 | 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 |