Metolazone
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Basic Info
| FADB-China ID | C0549 |
| Substance Name | Diuretics |
| Substance Chinese Name | 利尿剂 |
| Molecular Name | Metolazone |
| Molecular Chinese Name | 美托拉宗 |
| 2D Structure | |
| CAS Number | 17560-51-9 |
| PubChem CID | 4170 |
| Formula | C16H16ClN3O3S |
| IUPAC Name | 7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide |
| InChI Key | AQCHWTWZEMGIFD-UHFFFAOYSA-N |
| InChI | InChI=1S/C16H16ClN3O3S/c1-9-5-3-4-6-14(9)20-10(2)19-13-8-12(17)15(24(18,22)23)7-11(13)16(20)21/h3-8,10,19H,1-2H3,(H2,18,22,23) |
| Canonical SMILES | CC1NC2=CC(=C(C=C2C(=O)N1C3=CC=CC=C3C)S(=O)(=O)N)Cl |
| Isomeric SMILES | CC1NC2=CC(=C(C=C2C(=O)N1C3=CC=CC=C3C)S(=O)(=O)N)Cl |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Enhance health care function |
| Molecular Synonyms |
Metolazone
17560-51-9
Zaroxolyn
Diulo
Mykrox
Microx
Metalozone
Metenix
Metolazona
Oldren
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 365.8 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Complexity | 594 |
| Monoisotopic Mass | 365.0600903 |
| Exact Mass | 365.0600903 |
| XLogP | 4.1 |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| 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+ | 0.5944 |
| Human Intestinal Absorption | HIA+ | 0.9972 |
| Caco-2 Permeability | Caco2- | 0.8957 |
| P-glycoprotein Substrate | Non-substrate | 0.7578 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8113 |
| Non-inhibitor | 0.5921 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9223 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4479 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6466 |
| CYP450 2D6 Substrate | Non-substrate | 0.8279 |
| CYP450 3A4 Substrate | Non-substrate | 0.5790 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9045 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9070 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9230 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9025 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8310 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5788 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9922 |
| Non-inhibitor | 0.8735 | |
| AMES Toxicity | Non AMES toxic | 0.8234 |
| Carcinogens | Non-carcinogens | 0.7193 |
| Fish Toxicity | High FHMT | 0.8403 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8119 |
| Honey Bee Toxicity | Low HBT | 0.8843 |
| Biodegradation | Not ready biodegradable | 0.9961 |
| Acute Oral Toxicity | III | 0.7871 |
| Carcinogenicity (Three-class) | Non-required | 0.5951 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.7174 | LogS |
| Caco-2 Permeability | 0.8450 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.8955 | LD50, mol/kg |
| Fish Toxicity | 1.8678 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4537 | 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 |