1,3-dimethylamylamine
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Basic Info
| FADB-China ID | C0499 |
| Substance Name | Stimulants |
| Substance Chinese Name | 兴奋剂 |
| Molecular Name | 1,3-dimethylamylamine |
| Molecular Chinese Name | 1,3-二甲基戊胺 |
| 2D Structure | |
| CAS Number | 105-41-9 |
| PubChem CID | 7753 |
| Formula | C7H17N |
| IUPAC Name | 4-methylhexan-2-amine |
| InChI Key | YAHRDLICUYEDAU-UHFFFAOYSA-N |
| InChI | InChI=1S/C7H17N/c1-4-6(2)5-7(3)8/h6-7H,4-5,8H2,1-3H3 |
| Canonical SMILES | CCC(C)CC(C)N |
| Isomeric SMILES | CCC(C)CC(C)N |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Enhance health care function |
| Molecular Synonyms |
1,3-Dimethylpentylamine
4-methylhexan-2-amine
105-41-9
Methylhexaneamine
Forthane
2-Amino-4-methylhexane
Forthan
2-Hexanamine, 4-methyl-
4-Methyl-2-hexylamine
1,3-Dimethylamylamine
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 115.22 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Complexity | 52.3 |
| Monoisotopic Mass | 115.13609955 |
| Exact Mass | 115.13609955 |
| XLogP | 1.9 |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9777 |
| Human Intestinal Absorption | HIA+ | 0.9910 |
| Caco-2 Permeability | Caco2+ | 0.6449 |
| P-glycoprotein Substrate | Non-substrate | 0.6967 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8755 |
| Non-inhibitor | 0.9564 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8812 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.9084 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8394 |
| CYP450 2D6 Substrate | Substrate | 0.6090 |
| CYP450 3A4 Substrate | Non-substrate | 0.6931 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7989 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9412 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.5620 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9385 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9286 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8797 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9821 |
| Non-inhibitor | 0.8362 | |
| AMES Toxicity | Non AMES toxic | 0.9471 |
| Carcinogens | Carcinogens | 0.6174 |
| Fish Toxicity | High FHMT | 0.5843 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6331 |
| Honey Bee Toxicity | High HBT | 0.5925 |
| Biodegradation | Not ready biodegradable | 0.7858 |
| Acute Oral Toxicity | II | 0.6847 |
| Carcinogenicity (Three-class) | Non-required | 0.6205 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -1.4262 | LogS |
| Caco-2 Permeability | 1.1027 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.6276 | LD50, mol/kg |
| Fish Toxicity | 1.7522 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2858 | 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 |