Hydroflumethiazide
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Basic Info
| FADB-China ID | C0543 |
| Substance Name | Diuretics |
| Substance Chinese Name | 利尿剂 |
| Molecular Name | Hydroflumethiazide |
| Molecular Chinese Name | 氢氟噻嗪 |
| 2D Structure | |
| CAS Number | 135-09-1 |
| PubChem CID | 3647 |
| Formula | C8H8F3N3O4S2 |
| IUPAC Name | 1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide |
| InChI Key | DMDGGSIALPNSEE-UHFFFAOYSA-N |
| InChI | InChI=1S/C8H8F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-2,13-14H,3H2,(H2,12,15,16) |
| Canonical SMILES | C1NC2=C(C=C(C(=C2)C(F)(F)F)S(=O)(=O)N)S(=O)(=O)N1 |
| Isomeric SMILES | C1NC2=C(C=C(C(=C2)C(F)(F)F)S(=O)(=O)N)S(=O)(=O)N1 |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Enhance health care function |
| Molecular Synonyms |
Hydroflumethiazide
135-09-1
Hidroflumetiazid
Diuredemina
Glomerulin
Hydroflumethizide
Diurometon
Flutizide
Hidroalogen
Spandiuril
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 331.3 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 1 |
| Complexity | 578 |
| Monoisotopic Mass | 330.99083259 |
| Exact Mass | 330.99083259 |
| XLogP | 0.4 |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| 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- | 0.9020 |
| Human Intestinal Absorption | HIA+ | 0.9636 |
| Caco-2 Permeability | Caco2- | 0.8221 |
| P-glycoprotein Substrate | Non-substrate | 0.6668 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8016 |
| Non-inhibitor | 0.7870 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8592 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4765 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7732 |
| CYP450 2D6 Substrate | Non-substrate | 0.8302 |
| CYP450 3A4 Substrate | Non-substrate | 0.6442 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9045 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9071 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9232 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9025 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9544 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9324 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9868 |
| Non-inhibitor | 0.8734 | |
| AMES Toxicity | Non AMES toxic | 0.8463 |
| Carcinogens | Non-carcinogens | 0.8011 |
| Fish Toxicity | Low FHMT | 0.6178 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7565 |
| Honey Bee Toxicity | Low HBT | 0.7736 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | II | 0.7406 |
| Carcinogenicity (Three-class) | Non-required | 0.6942 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -2.9317 | LogS |
| Caco-2 Permeability | -0.0281 | LogPapp, cm/s |
| Rat Acute Toxicity | 3.1299 | LD50, mol/kg |
| Fish Toxicity | 1.9201 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4976 | 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 |