Quinolones
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Basic Info
| FADB-China ID | C0221 |
| Substance Name | Quinolones |
| Substance Chinese Name | 喹诺酮类 |
| Molecular Name | Quinolones |
| Molecular Chinese Name | 喹诺酮类 |
| 2D Structure | |
| CAS Number | None |
| PubChem CID | 134223709 |
| Formula | C67H42N2O |
| IUPAC Name | 2-[5-(3-fluoranthen-3-ylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole |
| InChI Key | AOZUKDUONYORES-UHFFFAOYSA-N |
| InChI | InChI=1S/C67H42N2O/c1-67(2)58-24-10-8-20-47(58)52-35-55-53-33-39(40-27-31-64-56(34-40)57-36-54-48-21-9-11-25-60(48)68(42-15-4-3-5-16-42)63(54)38-65(57)70-64)26-30-61(53)69(62(55)37-59(52)67)43-17-12-14-41(32-43)44-28-29-51-46-19-7-6-18-45(46)50-23-13-22-49(44)66(50)51/h3-38H,1-2H3 |
| Canonical SMILES | CC1(C2=CC=CC=C2C3=C1C=C4C(=C3)C5=C(N4C6=CC=CC(=C6)C7=C8C=CC=C9C8=C(C=C7)C1=CC=CC=C19)C=CC(=C5)C1=CC2=C(C=C1)OC1=C2C=C2C3=CC=CC=C3N(C2=C1)C1=CC=CC=C1)C |
| Isomeric SMILES | CC1(C2=CC=CC=C2C3=C1C=C4C(=C3)C5=C(N4C6=CC=CC(=C6)C7=C8C=CC=C9C8=C(C=C7)C1=CC=CC=C19)C=CC(=C5)C1=CC2=C(C=C1)OC1=C2C=C2C3=CC=CC=C3N(C2=C1)C1=CC=CC=C1)C |
| CFM-ID 3.0 | URL Link |
| Related links | Dining |
| Addition Purposes | Sterilization, Antiseptic |
| Molecular Synonyms |
SCHEMBL19830705
|
| Data Uploader | MinQing Cai |
| Update Date | Aug 02, 2019 13:39 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 891.1 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| Complexity | 1890 |
| Monoisotopic Mass | 890.32971398 |
| Exact Mass | 890.32971398 |
| XLogP | 18.1 |
| Formal Charge | 0 |
| Heavy Atom Count | 70 |
| 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+ | 0.9912 |
| Human Intestinal Absorption | HIA+ | 0.9970 |
| Caco-2 Permeability | Caco2+ | 0.6048 |
| P-glycoprotein Substrate | Non-substrate | 0.7195 |
| P-glycoprotein Inhibitor | Inhibitor | 0.7908 |
| Inhibitor | 0.9000 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7964 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8107 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7640 |
| CYP450 2D6 Substrate | Non-substrate | 0.8036 |
| CYP450 3A4 Substrate | Substrate | 0.5761 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9108 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5956 |
| CYP450 2D6 Inhibitor | Inhibitor | 0.7434 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.8743 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.6165 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.9742 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9779 |
| Inhibitor | 0.7133 | |
| AMES Toxicity | AMES toxic | 0.5317 |
| Carcinogens | Non-carcinogens | 0.7984 |
| Fish Toxicity | High FHMT | 0.9096 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7404 |
| Honey Bee Toxicity | Low HBT | 0.7592 |
| Biodegradation | Not ready biodegradable | 0.9971 |
| Acute Oral Toxicity | III | 0.7005 |
| Carcinogenicity (Three-class) | Danger | 0.5485 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -4.8999 | LogS |
| Caco-2 Permeability | 1.3838 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.3763 | LD50, mol/kg |
| Fish Toxicity | 0.1943 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8208 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0087 |
| Food Image |  |
| Food Name | Spicy Hot Pot |
| Food Chinese Name | 麻辣烫类食品 |
| Food Type | Processed food |
| References | None |
References
| Title | DOI/PubMed/ISSN |
|---|