Chrysoidine
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Basic Info
| FADB-China ID | C0021 |
| Substance Name | Industry Dyes |
| Substance Chinese Name | 工业染料 |
| Molecular Name | Chrysoidine |
| Molecular Chinese Name | 碱性橙II |
| 2D Structure | |
| CAS Number | 532-82-1 |
| PubChem CID | 10771 |
| Formula | C12H13ClN4 |
| IUPAC Name | 4-phenyldiazenylbenzene-1,3-diamine;hydrochloride |
| InChI Key | MCTQNEBFZMBRSQ-UHFFFAOYSA-N |
| InChI | InChI=1S/C12H12N4.ClH/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10;/h1-8H,13-14H2;1H |
| Canonical SMILES | C1=CC=C(C=C1)N=NC2=C(C=C(C=C2)N)N.Cl |
| Isomeric SMILES | C1=CC=C(C=C1)N=NC2=C(C=C(C=C2)N)N.Cl |
| CFM-ID 3.0 | URL Link |
| Related links | Processing, Circulation |
| Addition Purposes | Improve color |
| Molecular Synonyms |
Chrysoidine
Basic Orange 2
532-82-1
Chrysoidine G
Chrysoidine Y
Chrysoidin
Chrysoidine ygh
Chrysoidine A
Chrysoidine B
C.I. Basic Orange 2
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 248.71 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Complexity | 235 |
| Monoisotopic Mass | 248.0828741 |
| Exact Mass | 248.0828741 |
| 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 | 2 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8859 |
| Human Intestinal Absorption | HIA+ | 0.9945 |
| Caco-2 Permeability | Caco2+ | 0.7335 |
| P-glycoprotein Substrate | Non-substrate | 0.7741 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8308 |
| Non-inhibitor | 0.9121 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7864 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4894 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8310 |
| CYP450 2D6 Substrate | Non-substrate | 0.8826 |
| CYP450 3A4 Substrate | Non-substrate | 0.6867 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9362 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5317 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8617 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.7093 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.5102 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8463 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9614 |
| Non-inhibitor | 0.8860 | |
| AMES Toxicity | AMES toxic | 0.8795 |
| Carcinogens | Carcinogens | 0.8248 |
| Fish Toxicity | High FHMT | 0.9732 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9786 |
| Honey Bee Toxicity | Low HBT | 0.8146 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.7456 |
| Carcinogenicity (Three-class) | Non-required | 0.4062 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.2803 | LogS |
| Caco-2 Permeability | 1.5623 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.2911 | LD50, mol/kg |
| Fish Toxicity | 0.6442 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9399 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0018 |
| Food Image |  |
| Food Name | Yuba |
| Food Chinese Name | 腐皮 |
| Food Type | Processed food |
| References | List of non-edible substances that may be illegally added in food (first batch) |