Furosemide
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Basic Info
| FADB-China ID | C0539 |
| Substance Name | Diuretics |
| Substance Chinese Name | 利尿剂 |
| Molecular Name | Furosemide |
| Molecular Chinese Name | 呋喃苯胺酸 |
| 2D Structure | |
| CAS Number | 54-31-9 |
| PubChem CID | 3440 |
| Formula | C12H11ClN2O5S |
| IUPAC Name | 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid |
| InChI Key | ZZUFCTLCJUWOSV-UHFFFAOYSA-N |
| InChI | InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) |
| Canonical SMILES | C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl |
| Isomeric SMILES | C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Enhance health care function |
| Molecular Synonyms |
Furosemide
54-31-9
Frusemide
Lasix
Furanthril
Furosemid
Errolon
Fusid
Aisemide
Beronald
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 330.74 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 5 |
| Complexity | 481 |
| Monoisotopic Mass | 330.0077203 |
| Exact Mass | 330.0077203 |
| XLogP | 2 |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| 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- | 0.8833 |
| Human Intestinal Absorption | HIA+ | 0.9155 |
| Caco-2 Permeability | Caco2- | 0.6436 |
| P-glycoprotein Substrate | Non-substrate | 0.8775 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9272 |
| Non-inhibitor | 0.8382 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9240 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5225 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6878 |
| CYP450 2D6 Substrate | Non-substrate | 0.8351 |
| CYP450 3A4 Substrate | Non-substrate | 0.6789 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9045 |
| 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 | 0.9602 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6885 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9342 |
| Non-inhibitor | 0.8525 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.6469 |
| Fish Toxicity | High FHMT | 0.8852 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6939 |
| Honey Bee Toxicity | Low HBT | 0.7770 |
| Biodegradation | Not ready biodegradable | 0.9881 |
| Acute Oral Toxicity | III | 0.7802 |
| Carcinogenicity (Three-class) | Non-required | 0.6944 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.5972 | LogS |
| Caco-2 Permeability | 0.1291 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.1362 | LD50, mol/kg |
| Fish Toxicity | 1.5169 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1599 | 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 |