Chlorpropamide
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Basic Info
| FADB-China ID | C0393 |
| Substance Name | Chlorpropamide |
| Substance Chinese Name | 氯磺丙脲 |
| Molecular Name | Chlorpropamide |
| Molecular Chinese Name | 氯磺丙脲 |
| 2D Structure | |
| CAS Number | 94-20-2 |
| PubChem CID | 2727 |
| Formula | C10H13ClN2O3S |
| IUPAC Name | 1-(4-chlorophenyl)sulfonyl-3-propylurea |
| InChI Key | RKWGIWYCVPQPMF-UHFFFAOYSA-N |
| InChI | InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14) |
| Canonical SMILES | CCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)Cl |
| Isomeric SMILES | CCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)Cl |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Reduce cost, Enhance health care function |
| Molecular Synonyms |
Chlorpropamide
94-20-2
Chloropropamide
Diabinese
Diabenese
Glucamide
Meldian
Chlorodiabina
Chloronase
Chlorpropamid
|
| Data Uploader | Dachuan Zhang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 276.74 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 345 |
| Monoisotopic Mass | 276.0335412 |
| Exact Mass | 276.0335412 |
| XLogP | 2.3 |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| 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+ | 0.8087 |
| Human Intestinal Absorption | HIA+ | 0.9969 |
| Caco-2 Permeability | Caco2- | 0.6198 |
| P-glycoprotein Substrate | Non-substrate | 0.6087 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9009 |
| Non-inhibitor | 0.9533 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8747 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5893 |
| Metabolism | ||
| CYP450 2C9 Substrate | Substrate | 0.5553 |
| CYP450 2D6 Substrate | Non-substrate | 0.8806 |
| CYP450 3A4 Substrate | Non-substrate | 0.7042 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9044 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9071 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9231 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9026 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9592 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6454 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9072 |
| Non-inhibitor | 0.9306 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.7685 |
| Fish Toxicity | High FHMT | 0.9222 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9713 |
| Honey Bee Toxicity | Low HBT | 0.7220 |
| Biodegradation | Not ready biodegradable | 0.9206 |
| Acute Oral Toxicity | III | 0.7697 |
| Carcinogenicity (Three-class) | Non-required | 0.6992 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.0922 | LogS |
| Caco-2 Permeability | 0.5797 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.1413 | LD50, mol/kg |
| Fish Toxicity | 1.6886 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4020 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0108 |
| Food Image |  |
| Food Name | Chinese herbal medicine |
| Food Chinese Name | 中药材 |
| Food Type | Processed food |
| References | Analysis of synthetic anti-diabetic drugs in adulterated traditional Chinese medicines by high-performance capillary electrophoresis |