Tetracycline
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Basic Info
| FADB-China ID | C0229 |
| Substance Name | Antibiotics |
| Substance Chinese Name | 抗生素 |
| Molecular Name | Tetracycline |
| Molecular Chinese Name | 四环素 |
| 2D Structure | |
| CAS Number | 60-54-8 |
| PubChem CID | 54675776 |
| Formula | C22H24N2O8 |
| IUPAC Name | (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide |
| InChI Key | NWXMGUDVXFXRIG-WESIUVDSSA-N |
| InChI | InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1 |
| Canonical SMILES | CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O |
| Isomeric SMILES | C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O |
| CFM-ID 3.0 | URL Link |
| Related links | Dining |
| Addition Purposes | Sterilization, Antiseptic |
| Data Uploader | MinQing Cai |
| Update Date | Aug 02, 2019 13:40 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 444.4 |
| Hydrogen Bond Donor Count | 6 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 2 |
| Complexity | 971 |
| Monoisotopic Mass | 444.15326574 |
| Exact Mass | 444.15326574 |
| XLogP | -2 |
| 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- | 0.9841 |
| Human Intestinal Absorption | HIA+ | 0.8006 |
| Caco-2 Permeability | Caco2+ | 0.7439 |
| P-glycoprotein Substrate | Substrate | 0.7910 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8025 |
| Non-inhibitor | 0.7562 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9437 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5756 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7897 |
| CYP450 2D6 Substrate | Non-substrate | 0.9117 |
| CYP450 3A4 Substrate | Substrate | 0.6758 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9046 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9071 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9231 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9089 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8686 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7810 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9968 |
| Non-inhibitor | 0.7201 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.9314 |
| Fish Toxicity | High FHMT | 0.9797 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9581 |
| Honey Bee Toxicity | Low HBT | 0.6059 |
| Biodegradation | Not ready biodegradable | 0.9906 |
| Acute Oral Toxicity | III | 0.7834 |
| Carcinogenicity (Three-class) | Non-required | 0.7140 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.0575 | LogS |
| Caco-2 Permeability | 0.7655 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.7095 | LD50, mol/kg |
| Fish Toxicity | 0.7788 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5805 | 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) |