Methacycline
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Basic Info
| FADB-China ID | C0335 |
| Substance Name | Tetracycline |
| Substance Chinese Name | 四环素类药物 |
| Molecular Name | Methacycline |
| Molecular Chinese Name | 甲烯土霉素 |
| 2D Structure | |
| CAS Number | 914-00-1 |
| PubChem CID | 54675785 |
| Formula | C22H22N2O8 |
| IUPAC Name | (4S,4aR,5S,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide |
| InChI Key | XIYOPDCBBDCGOE-IWVLMIASSA-N |
| InChI | InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,14-15,17,25-27,30,32H,1H2,2-3H3,(H2,23,31)/t10-,14-,15+,17+,22+/m1/s1 |
| Canonical SMILES | CN(C)C1C2C(C3C(=C)C4=C(C(=CC=C4)O)C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O |
| Isomeric SMILES | CN(C)[C@H]1[C@@H]2[C@H]([C@@H]3C(=C)C4=C(C(=CC=C4)O)C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O |
| CFM-ID 3.0 | URL Link |
| Related links | Dining |
| Addition Purposes | Sterilization, Antiseptic |
| Molecular Synonyms |
Methacycline
Metacycline
Rondomycin
Methacyclinum
Methylenecycline
Tri-methacycline
6-Methyleneoxytetracycline
Metacyclinum
Bialatan
914-00-1
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Aug 12, 2019 10:44 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 442.4 |
| Hydrogen Bond Donor Count | 6 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 2 |
| Complexity | 998 |
| Monoisotopic Mass | 442.13761568 |
| Exact Mass | 442.13761568 |
| XLogP | 0.3 |
| Formal Charge | 0 |
| Heavy Atom Count | 32 |
| Defined Atom Stereocenter Count | 5 |
| 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- | 0.9833 |
| Human Intestinal Absorption | HIA+ | 0.7183 |
| Caco-2 Permeability | Caco2- | 0.8232 |
| P-glycoprotein Substrate | Substrate | 0.7092 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8020 |
| Non-inhibitor | 0.9317 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9464 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7507 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8384 |
| CYP450 2D6 Substrate | Non-substrate | 0.8989 |
| CYP450 3A4 Substrate | Substrate | 0.6228 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9046 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9071 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9230 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9026 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8309 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8019 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9950 |
| Non-inhibitor | 0.7584 | |
| AMES Toxicity | Non AMES toxic | 0.8374 |
| Carcinogens | Non-carcinogens | 0.8692 |
| Fish Toxicity | High FHMT | 0.9902 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9369 |
| Honey Bee Toxicity | Low HBT | 0.6537 |
| Biodegradation | Not ready biodegradable | 0.9955 |
| Acute Oral Toxicity | III | 0.8019 |
| Carcinogenicity (Three-class) | Non-required | 0.6904 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -2.8823 | LogS |
| Caco-2 Permeability | 0.5243 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.4401 | LD50, mol/kg |
| Fish Toxicity | 0.6280 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5643 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0088 |
| Food Image |  |
| Food Name | Raw aquatic products |
| Food Chinese Name | 生食水产品 |
| Food Type | Non-processed food |
| References | List of non-edible substances that may be illegally added in food (fourth batch) |