Althiazide
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Basic Info
| FADB-China ID | C0537 |
| Substance Name | Diuretics |
| Substance Chinese Name | 利尿剂 |
| Molecular Name | Althiazide |
| Molecular Chinese Name | 阿尔噻嗪 |
| 2D Structure | |
| CAS Number | 5588-16-9 |
| PubChem CID | 2122 |
| Formula | C11H14ClN3O4S3 |
| IUPAC Name | 6-chloro-1,1-dioxo-3-(prop-2-enylsulfanylmethyl)-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide |
| InChI Key | VGLGVJVUHYTIIU-UHFFFAOYSA-N |
| InChI | InChI=1S/C11H14ClN3O4S3/c1-2-3-20-6-11-14-8-4-7(12)9(21(13,16)17)5-10(8)22(18,19)15-11/h2,4-5,11,14-15H,1,3,6H2,(H2,13,16,17) |
| Canonical SMILES | C=CCSCC1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl |
| Isomeric SMILES | C=CCSCC1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Enhance health care function |
| Molecular Synonyms |
Althiazide
Altizide
5588-16-9
UNII-D9KLS88BLV
UNII-JI3ZO158IN
Althiazide [USAN]
D9KLS88BLV
JI3ZO158IN
Altizide (INN)
6-CHLORO-3,4-DIHYDRO-3-[(2-PROPENYLTHIO)METHYL]-2H-1,2,4-BENZOTHIADIAZINE-7-SULFONAMIDE 1,1-DIOXIDE
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 383.9 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 5 |
| Complexity | 614 |
| Monoisotopic Mass | 382.9834972 |
| Exact Mass | 382.9834972 |
| XLogP | 0.8 |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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- | 0.8458 |
| Human Intestinal Absorption | HIA+ | 0.9160 |
| Caco-2 Permeability | Caco2- | 0.7048 |
| P-glycoprotein Substrate | Substrate | 0.6377 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7050 |
| Non-inhibitor | 0.8382 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7801 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6025 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6898 |
| CYP450 2D6 Substrate | Non-substrate | 0.8254 |
| CYP450 3A4 Substrate | Non-substrate | 0.5904 |
| 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 | Inhibitor | 0.6467 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7372 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8914 |
| Non-inhibitor | 0.8937 | |
| AMES Toxicity | Non AMES toxic | 0.8187 |
| Carcinogens | Non-carcinogens | 0.8156 |
| Fish Toxicity | High FHMT | 0.9395 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9050 |
| Honey Bee Toxicity | Low HBT | 0.7318 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.4617 |
| Carcinogenicity (Three-class) | Non-required | 0.6293 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.2504 | LogS |
| Caco-2 Permeability | -0.1811 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.1321 | LD50, mol/kg |
| Fish Toxicity | 1.5948 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5452 | 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 |