Acetohexamide
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Basic Info
| FADB-China ID | C0392 |
| Substance Name | Acetohexamide |
| Substance Chinese Name | 乙酰肝酮 |
| Molecular Name | Acetohexamide |
| Molecular Chinese Name | 乙酰肝酮 |
| 2D Structure | |
| CAS Number | 968-81-0 |
| PubChem CID | 1989 |
| Formula | C15H20N2O4S |
| IUPAC Name | 1-(4-acetylphenyl)sulfonyl-3-cyclohexylurea |
| InChI Key | VGZSUPCWNCWDAN-UHFFFAOYSA-N |
| InChI | InChI=1S/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19) |
| Canonical SMILES | CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2 |
| Isomeric SMILES | CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2 |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Reduce cost, Enhance health care function |
| Molecular Synonyms |
Acetohexamide
968-81-0
Dymelor
Acetohexamid
Gamadiabet
Dimelor
Hypoglicil
Metaglucina
Tsiklamid
Dimelin
|
| Data Uploader | Dachuan Zhang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 324.4 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Complexity | 498 |
| Monoisotopic Mass | 324.11437831 |
| Exact Mass | 324.11437831 |
| XLogP | 2.4 |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| 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+ | 0.8308 |
| Human Intestinal Absorption | HIA+ | 0.9425 |
| Caco-2 Permeability | Caco2- | 0.6272 |
| P-glycoprotein Substrate | Non-substrate | 0.6406 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8731 |
| Non-inhibitor | 0.8808 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8538 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6637 |
| Metabolism | ||
| CYP450 2C9 Substrate | Substrate | 0.6473 |
| CYP450 2D6 Substrate | Non-substrate | 0.8795 |
| CYP450 3A4 Substrate | Non-substrate | 0.7171 |
| 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 | Non-inhibitor | 0.8309 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5913 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8799 |
| Non-inhibitor | 0.8982 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.8447 |
| Fish Toxicity | High FHMT | 0.9732 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8934 |
| Honey Bee Toxicity | Low HBT | 0.7716 |
| Biodegradation | Not ready biodegradable | 0.8033 |
| Acute Oral Toxicity | III | 0.7863 |
| Carcinogenicity (Three-class) | Non-required | 0.6929 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.0110 | LogS |
| Caco-2 Permeability | 0.4059 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.1793 | LD50, mol/kg |
| Fish Toxicity | 1.7031 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4199 | 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 |
Potential Illegal Additives
| ID | Structure | Name | Source | PubChem Link |
|---|---|---|---|---|
Glycyclamide |
ToxCast & Tox21 Chemicals |
Link |