Triamterene
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Basic Info
| FADB-China ID | C0541 |
| Substance Name | Diuretics |
| Substance Chinese Name | 利尿剂 |
| Molecular Name | Triamterene |
| Molecular Chinese Name | 氨苯蝶啶 |
| 2D Structure | |
| CAS Number | 396-01-0 |
| PubChem CID | 5546 |
| Formula | C12H11N7 |
| IUPAC Name | 6-phenylpteridine-2,4,7-triamine |
| InChI Key | FNYLWPVRPXGIIP-UHFFFAOYSA-N |
| InChI | InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) |
| Canonical SMILES | C1=CC=C(C=C1)C2=NC3=C(N=C(N=C3N=C2N)N)N |
| Isomeric SMILES | C1=CC=C(C=C1)C2=NC3=C(N=C(N=C3N=C2N)N)N |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Enhance health care function |
| Molecular Synonyms |
Triamterene
6-phenylpteridine-2,4,7-triamine
2,4,7-Triamino-6-phenylpteridine
Dyrenium
Triamteren
Dytac
Pterofen
Pterophene
Triamteril
396-01-0
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 253.26 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 1 |
| Complexity | 307 |
| Monoisotopic Mass | 253.10759339 |
| Exact Mass | 253.10759339 |
| XLogP | 1 |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| 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+ | 0.8735 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7017 |
| P-glycoprotein Substrate | Non-substrate | 0.6269 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8782 |
| Non-inhibitor | 0.8814 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8437 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.3680 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8949 |
| CYP450 2D6 Substrate | Non-substrate | 0.8892 |
| CYP450 3A4 Substrate | Non-substrate | 0.7542 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9107 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9070 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9231 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9025 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8310 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6161 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9604 |
| Non-inhibitor | 0.6829 | |
| AMES Toxicity | Non AMES toxic | 0.8934 |
| Carcinogens | Non-carcinogens | 0.9092 |
| Fish Toxicity | Low FHMT | 0.7020 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7419 |
| Honey Bee Toxicity | Low HBT | 0.8190 |
| Biodegradation | Not ready biodegradable | 0.9959 |
| Acute Oral Toxicity | II | 0.6625 |
| Carcinogenicity (Three-class) | Non-required | 0.6939 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -2.4625 | LogS |
| Caco-2 Permeability | 1.1951 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.7706 | LD50, mol/kg |
| Fish Toxicity | 2.0379 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2442 | 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 |
References
| Title | DOI/PubMed/ISSN |
|---|---|
| Simultaneous Determination of 10 Adulterants in Antihypertensive Functional Foods Using Multi-Walled Carbon Nanotubes-Dispersive Solid-Phase Extraction Coupled with High Performance Liquid Chromatography. | 25840433 |
| Adulteration of Dietary Supplements by the Illegal Addition of Synthetic Drugs: A Review |