Chlorthalidone
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Basic Info
| FADB-China ID | C0545 |
| Substance Name | Diuretics |
| Substance Chinese Name | 利尿剂 |
| Molecular Name | Chlorthalidone |
| Molecular Chinese Name | 氯噻酮 |
| 2D Structure | |
| CAS Number | 77-36-1 |
| PubChem CID | 2732 |
| Formula | C14H11ClN2O4S |
| IUPAC Name | 2-chloro-5-(1-hydroxy-3-oxo-2H-isoindol-1-yl)benzenesulfonamide |
| InChI Key | JIVPVXMEBJLZRO-UHFFFAOYSA-N |
| InChI | InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21) |
| Canonical SMILES | C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O |
| Isomeric SMILES | C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O |
| CFM-ID 3.0 | URL Link |
| Related links | None |
| Addition Purposes | None |
| Molecular Synonyms |
Chlortalidone
77-36-1
Phthalamudine
Chlorphthalidolone
Hygroton
Chlorthalidon
Chlorothalidone
Chlorphthalidone
Chlorthalidone
Phthalamodine
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 338.8 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Complexity | 564 |
| Monoisotopic Mass | 338.0128057 |
| Exact Mass | 338.0128057 |
| XLogP | 0.9 |
| 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+ | 0.5447 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2- | 0.6272 |
| P-glycoprotein Substrate | Non-substrate | 0.7670 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9603 |
| Non-inhibitor | 0.9573 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8910 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4177 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6403 |
| CYP450 2D6 Substrate | Non-substrate | 0.8220 |
| CYP450 3A4 Substrate | Non-substrate | 0.6369 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9046 |
| 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 | 0.9299 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8193 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9968 |
| Non-inhibitor | 0.8914 | |
| AMES Toxicity | Non AMES toxic | 0.7277 |
| Carcinogens | Non-carcinogens | 0.5752 |
| Fish Toxicity | High FHMT | 0.9870 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9277 |
| Honey Bee Toxicity | Low HBT | 0.7459 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.7833 |
| Carcinogenicity (Three-class) | Non-required | 0.6375 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.5125 | LogS |
| Caco-2 Permeability | 0.3984 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.8623 | LD50, mol/kg |
| Fish Toxicity | 1.9828 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5370 | pIGC50, ug/L |