Aluminum
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Basic Info
| FADB-China ID | C0529 |
| Substance Name | Aluminum |
| Substance Chinese Name | 铝 |
| Molecular Name | Aluminum |
| Molecular Chinese Name | 铝 |
| 2D Structure | |
| CAS Number | 7429-90-5 |
| PubChem CID | 5359268 |
| Formula | Al |
| IUPAC Name | Aluminum |
| InChI Key | XAGFODPZIPBFFR-UHFFFAOYSA-N |
| InChI | InChI=1S/Al |
| Canonical SMILES | [Al] |
| Isomeric SMILES | [Al] |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Improve appearance and texture |
| Molecular Synonyms |
Aluminum
Aluminium
7429-90-5
Aluminum metal
Aluminio
Aluminum 27
Metana
Adom
Alumina fibre
Aluminum powder
|
| Data Uploader | MinQing Cai |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 26.981538 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 0 |
| Complexity | 0 |
| Monoisotopic Mass | 26.9815384 |
| Exact Mass | 26.9815384 |
| Formal Charge | 0 |
| Heavy Atom Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| 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+ | 0.9733 |
| Human Intestinal Absorption | HIA+ | 0.9838 |
| Caco-2 Permeability | Caco2+ | 0.7354 |
| P-glycoprotein Substrate | Non-substrate | 0.8810 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9787 |
| Non-inhibitor | 0.9858 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9108 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5856 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8305 |
| CYP450 2D6 Substrate | Non-substrate | 0.8255 |
| CYP450 3A4 Substrate | Non-substrate | 0.8145 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8813 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9392 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9716 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9571 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9855 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8820 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9547 |
| Non-inhibitor | 0.9746 | |
| AMES Toxicity | Non AMES toxic | 0.9633 |
| Carcinogens | Carcinogens | 0.6640 |
| Fish Toxicity | Low FHMT | 0.6181 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6631 |
| Honey Bee Toxicity | High HBT | 0.8213 |
| Biodegradation | Ready biodegradable | 0.7326 |
| Acute Oral Toxicity | III | 0.5846 |
| Carcinogenicity (Three-class) | Warning | 0.4769 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -1.0958 | LogS |
| Caco-2 Permeability | 1.6017 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.0135 | LD50, mol/kg |
| Fish Toxicity | 1.5413 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7156 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0073 |
| Food Image |  |
| Food Name | Flour product |
| Food Chinese Name | 面制品 |
| Food Type | Processed food |
| References | 食品快速检测方法征集目录 |