Β-methylphenethylamine
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Basic Info
| FADB-China ID | C0498 |
| Substance Name | Stimulants |
| Substance Chinese Name | 兴奋剂 |
| Molecular Name | Β-methylphenethylamine |
| Molecular Chinese Name | Β-甲基苯乙胺 |
| 2D Structure | |
| CAS Number | 17596-79-1 |
| PubChem CID | 1547950 |
| Formula | C9H13N |
| IUPAC Name | (2S)-2-phenylpropan-1-amine |
| InChI Key | AXORVIZLPOGIRG-MRVPVSSYSA-N |
| InChI | InChI=1S/C9H13N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m1/s1 |
| Canonical SMILES | CC(CN)C1=CC=CC=C1 |
| Isomeric SMILES | C[C@H](CN)C1=CC=CC=C1 |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Enhance health care function |
| Molecular Synonyms |
17596-79-1
(S)-(-)-beta-Methylphenethylamine
(S)-2-Phenylpropan-1-amine
(2S)-2-phenylpropan-1-amine
(S)-2-Phenyl-1-propylamine
(S)-2-PHENYL-1-PROPANAMINE
(S)-(-)-2-Phenyl-1-propylamine
CHEMBL448232
PubChem21084
S(-)--methylphenethylamine
|
| 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 | 2.2 |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9521 |
| Human Intestinal Absorption | HIA+ | 0.9974 |
| Caco-2 Permeability | Caco2+ | 0.8221 |
| P-glycoprotein Substrate | Non-substrate | 0.7539 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9764 |
| Non-inhibitor | 0.9396 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7223 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.9168 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8432 |
| CYP450 2D6 Substrate | Non-substrate | 0.5364 |
| CYP450 3A4 Substrate | Non-substrate | 0.8159 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6860 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7334 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7231 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8896 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7685 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7982 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8783 |
| Non-inhibitor | 0.8689 | |
| AMES Toxicity | Non AMES toxic | 0.8978 |
| Carcinogens | Non-carcinogens | 0.5713 |
| Fish Toxicity | High FHMT | 0.5482 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9896 |
| Honey Bee Toxicity | Low HBT | 0.5000 |
| Biodegradation | Ready biodegradable | 0.6579 |
| Acute Oral Toxicity | II | 0.6302 |
| Carcinogenicity (Three-class) | Non-required | 0.6422 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -1.5621 | LogS |
| Caco-2 Permeability | 1.6364 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.6036 | LD50, mol/kg |
| Fish Toxicity | 1.9836 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1550 | 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 |