Ceftiofur
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Basic Info
| FADB-China ID | C0346 |
| Substance Name | Beta lactamides |
| Substance Chinese Name | Β-内酰胺类药物 |
| Molecular Name | Ceftiofur |
| Molecular Chinese Name | 头孢噻呋 |
| 2D Structure | |
| CAS Number | 80370-57-6 |
| PubChem CID | 6328657 |
| Formula | C19H17N5O7S3 |
| IUPAC Name | (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| InChI Key | ZBHXIWJRIFEVQY-IHMPYVIRSA-N |
| InChI | InChI=1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)/b23-11-/t12-,16-/m1/s1 |
| Canonical SMILES | CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC(=O)C4=CC=CO4)C(=O)O |
| Isomeric SMILES | CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSC(=O)C4=CC=CO4)C(=O)O |
| CFM-ID 3.0 | URL Link |
| Related links | Dining |
| Addition Purposes | Sterilization, Antiseptic |
| Molecular Synonyms |
Ceftiofur
80370-57-6
Excenel
UNII-83JL932I1C
Ceftiofurum
83JL932I1C
C19H17N5O7S3.HCl
Ceftiofur Hydrochloride [USAN]
Ceftiofur (INN)
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Aug 12, 2019 10:47 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 523.6 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 13 |
| Rotatable Bond Count | 9 |
| Complexity | 945 |
| Monoisotopic Mass | 523.02901143 |
| Exact Mass | 523.02901143 |
| XLogP | 0.2 |
| Formal Charge | 0 |
| Heavy Atom Count | 34 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB- | 0.9878 |
| Human Intestinal Absorption | HIA- | 0.5082 |
| Caco-2 Permeability | Caco2- | 0.7558 |
| P-glycoprotein Substrate | Substrate | 0.6906 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8663 |
| Non-inhibitor | 0.6473 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8558 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.3490 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8599 |
| CYP450 2D6 Substrate | Non-substrate | 0.8235 |
| CYP450 3A4 Substrate | Substrate | 0.5116 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7839 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7864 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8856 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7604 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7138 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8066 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9798 |
| Non-inhibitor | 0.8522 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.8700 |
| Fish Toxicity | High FHMT | 0.8678 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9406 |
| Honey Bee Toxicity | Low HBT | 0.6200 |
| Biodegradation | Not ready biodegradable | 0.9930 |
| Acute Oral Toxicity | IV | 0.5369 |
| Carcinogenicity (Three-class) | Non-required | 0.4771 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -2.6947 | LogS |
| Caco-2 Permeability | -0.2154 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.6899 | LD50, mol/kg |
| Fish Toxicity | 1.3107 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5404 | 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) |
Potential Illegal Additives
| ID | Structure | Name | Source | PubChem Link |
|---|---|---|---|---|
Ceftiofur sodium |
CAC Veterinary Drug |
Link |
||
Cefixime |
DrugBank, CAC Veterinary Drug, ToxCast & Tox21 Chemicals |
Link |
||
Cefdinir |
DrugBank, CAC Veterinary Drug, ToxCast & Tox21 Chemicals |
Link |
||
Ceftizoxime |
DrugBank, CAC Veterinary Drug, |
Link |
||
Cefditoren |
DrugBank |
Link |
||
Cefmenoxime |
DrugBank, |
Link |
||
Cefepime |
DrugBank, CAC Veterinary Drug, |
Link |
||
Cefpodoxime |
DrugBank, CAC Veterinary Drug |
Link |
||
Cefotaxime |
DrugBank, CAC Veterinary Drug, |
Link |
||
Ceftazidime |
DrugBank, CAC Veterinary Drug, |
Link |
||
Ceftizoxime |
DrugBank, CAC Veterinary Drug, |
Link |
||
Cefotaxime |
DrugBank, CAC Veterinary Drug, |
Link |
||
CEFIXIME |
DrugBank, CAC Veterinary Drug, ToxCast & Tox21 Chemicals |
Link |
||
Ceftriaxone |
DrugBank, CAC Veterinary Drug, |
Link |
||
CEFPODOXIME |
DrugBank, CAC Veterinary Drug |
Link |
||
Cefyl |
CAC Veterinary Drug |
Link |
||
Cefpodoxime proxetil |
CAC Veterinary Drug, ToxCast & Tox21 Chemicals |
Link |
||
Cefepime |
DrugBank, CAC Veterinary Drug, |
Link |
||
Desfuroylceftiofur |
CAC Veterinary Drug |
Link |
||
Cefetamet |
, CAC Veterinary Drug |
Link |
||
Ceftizoxime sodium |
ToxCast & Tox21 Chemicals |
Link |
||
Cefmenoxime hydrochloride |
ToxCast & Tox21 Chemicals |
Link |
||
Cefpodoxime proxetil |
CAC Veterinary Drug, ToxCast & Tox21 Chemicals |
Link |
||
Ceftazidime pentahydrate |
ToxCast & Tox21 Chemicals |
Link |
||
Cefditorin pivoxil |
ToxCast & Tox21 Chemicals |
Link |
||
Cefepime chloride hydrochloride hydrate |
ToxCast & Tox21 Chemicals |
Link |
||
Cefodizime sodium |
ToxCast & Tox21 Chemicals |
Link |
||
Cefpodoxime |
FRCD |
Link |
||
Cefetamet pivoxil |
, CAC Veterinary Drug |
Link |
||
(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-({[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl}methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
FRCD |
Link |
||
Cefteram |
ToxCast & Tox21 Chemicals |
Link |
||
Cefetamet pivoxil HCl |
ToxCast & Tox21 Chemicals |
Link |
||
Ceftriaxone |
DrugBank, CAC Veterinary Drug, |
Link |
||
Ceftazidime |
DrugBank, CAC Veterinary Drug, |
Link |
||
Cefdinir |
DrugBank, CAC Veterinary Drug, ToxCast & Tox21 Chemicals |
Link |