Amphetamine
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Basic Info
| FADB-China ID | C0485 |
| Substance Name | Stimulants |
| Substance Chinese Name | 兴奋剂 |
| Molecular Name | Amphetamine |
| Molecular Chinese Name | 苯丙胺 |
| 2D Structure | |
| CAS Number | None |
| PubChem CID | 3007 |
| Formula | C9H13N |
| IUPAC Name | 1-phenylpropan-2-amine |
| InChI Key | KWTSXDURSIMDCE-UHFFFAOYSA-N |
| InChI | InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3 |
| Canonical SMILES | CC(CC1=CC=CC=C1)N |
| Isomeric SMILES | CC(CC1=CC=CC=C1)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 | 135.21 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 84.7 |
| Monoisotopic Mass | 135.10479942 |
| Exact Mass | 135.10479942 |
| XLogP | 1.8 |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9565 |
| Human Intestinal Absorption | HIA+ | 0.9972 |
| Caco-2 Permeability | Caco2+ | 0.8395 |
| P-glycoprotein Substrate | Non-substrate | 0.7379 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9519 |
| Non-inhibitor | 0.9859 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8002 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.9263 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8114 |
| CYP450 2D6 Substrate | Substrate | 0.8919 |
| CYP450 3A4 Substrate | Non-substrate | 0.7950 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5697 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9313 |
| CYP450 2D6 Inhibitor | Inhibitor | 0.6570 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8445 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8709 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8732 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9452 |
| Non-inhibitor | 0.9231 | |
| AMES Toxicity | Non AMES toxic | 0.9300 |
| Carcinogens | Non-carcinogens | 0.6869 |
| Fish Toxicity | High FHMT | 0.7319 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8396 |
| Honey Bee Toxicity | Low HBT | 0.5657 |
| Biodegradation | Not ready biodegradable | 0.6575 |
| Acute Oral Toxicity | I | 0.7687 |
| Carcinogenicity (Three-class) | Non-required | 0.7287 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -1.3559 | LogS |
| Caco-2 Permeability | 1.4381 | LogPapp, cm/s |
| Rat Acute Toxicity | 3.2491 | LD50, mol/kg |
| Fish Toxicity | 1.5846 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0171 | 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 |
|---|---|---|---|---|
1-Benzyl-(R)-Propylamine |
DrugBank |
Link |
||
Amphetasul |
ToxinDB |
Link |
||
Phenethylamine |
FRCD |
Link |
||
Cathine |
DrugBank, , DEA Chemicals |
Link |
||
Cathinone |
DrugBank |
Link |
||
Phenylpropanolamine |
DrugBank, , DEA Chemicals |
Link |
||
L-Phenylalaninol |
DrugBank |
Link |
||
2-Phenylethylamine |
DrugBank |
Link |
||
PHENETHYLAMINE |
FRCD |
Link |
||
Cathine |
DrugBank, , DEA Chemicals |
Link |
||
2-Fluoroamfetamine (2-FA) |
FRCD |
Link |
||
Amphetamine, hydroxy |
FRCD |
Link |
||
4-Fluoroamfetamine (4-FA) |
FRCD |
Link |
||
N-Propylbenzene |
HPV EPA Chemicals, ToxCast & Tox21 Chemicals |
Link |
||
Gepefrine |
FRCD |
Link |
||
Phenaminum |
ToxinDB |
Link |
||
Norpseudoephedrine |
DrugBank, , DEA Chemicals |
Link |