Bumetanide
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Basic Info
| FADB-China ID | C0538 |
| Substance Name | Diuretics |
| Substance Chinese Name | 利尿剂 |
| Molecular Name | Bumetanide |
| Molecular Chinese Name | 布美他尼 |
| 2D Structure | |
| CAS Number | 28395-03-1 |
| PubChem CID | 2471 |
| Formula | C17H20N2O5S |
| IUPAC Name | 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid |
| InChI Key | MAEIEVLCKWDQJH-UHFFFAOYSA-N |
| InChI | InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23) |
| Canonical SMILES | CCCCNC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)N)OC2=CC=CC=C2 |
| Isomeric SMILES | CCCCNC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)N)OC2=CC=CC=C2 |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Enhance health care function |
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 364.4 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 8 |
| Complexity | 528 |
| Monoisotopic Mass | 364.10929293 |
| Exact Mass | 364.10929293 |
| XLogP | 2.8 |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| 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- | 0.6636 |
| Human Intestinal Absorption | HIA+ | 0.9967 |
| Caco-2 Permeability | Caco2- | 0.6492 |
| P-glycoprotein Substrate | Non-substrate | 0.5090 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8765 |
| Non-inhibitor | 0.8103 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8966 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4994 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6368 |
| CYP450 2D6 Substrate | Non-substrate | 0.7656 |
| CYP450 3A4 Substrate | Non-substrate | 0.6059 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9045 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9071 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9231 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9025 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8309 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7344 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9319 |
| Non-inhibitor | 0.8591 | |
| AMES Toxicity | Non AMES toxic | 0.6794 |
| Carcinogens | Non-carcinogens | 0.7294 |
| Fish Toxicity | High FHMT | 0.9968 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7940 |
| Honey Bee Toxicity | Low HBT | 0.6838 |
| Biodegradation | Not ready biodegradable | 0.9837 |
| Acute Oral Toxicity | IV | 0.6180 |
| Carcinogenicity (Three-class) | Non-required | 0.6310 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.7627 | LogS |
| Caco-2 Permeability | 0.2285 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.8148 | LD50, mol/kg |
| Fish Toxicity | 1.3399 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3147 | 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 |
Potential Illegal Additives
| ID | Structure | Name | Source | PubChem Link |
|---|---|---|---|---|
Piretanide |
DrugBank, ToxCast & Tox21 Chemicals |
Link |