Dicloxacillin
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Basic Info
| FADB-China ID | C0344 |
| Substance Name | Beta lactamides |
| Substance Chinese Name | Β-内酰胺类药物 |
| Molecular Name | Dicloxacillin |
| Molecular Chinese Name | 双氯青霉素 |
| 2D Structure | |
| CAS Number | 3116-76-5 |
| PubChem CID | 18381 |
| Formula | C19H17Cl2N3O5S |
| IUPAC Name | (2S,5R,6R)-6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
| InChI Key | YFAGHNZHGGCZAX-JKIFEVAISA-N |
| InChI | InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1 |
| Canonical SMILES | CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O |
| Isomeric SMILES | CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O |
| CFM-ID 3.0 | URL Link |
| Related links | Dining |
| Addition Purposes | Sterilization, Antiseptic |
| Molecular Synonyms |
Dicloxacillin
Dicloxacycline
Dicloxacilina
Dicloxacillinum
Dicloxacilin
3116-76-5
Dynapen
Maclicine
Dicloxacilline
Diclossacillina
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Aug 12, 2019 10:47 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 470.3 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 4 |
| Complexity | 746 |
| Monoisotopic Mass | 469.0265972 |
| Exact Mass | 469.0265972 |
| XLogP | 2.9 |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| Defined Atom Stereocenter Count | 3 |
| 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- | 0.9903 |
| Human Intestinal Absorption | HIA+ | 0.8368 |
| Caco-2 Permeability | Caco2- | 0.8957 |
| P-glycoprotein Substrate | Non-substrate | 0.6204 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8951 |
| Non-inhibitor | 0.9204 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9629 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4793 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8262 |
| CYP450 2D6 Substrate | Non-substrate | 0.9050 |
| CYP450 3A4 Substrate | Substrate | 0.5977 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8592 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8910 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9180 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8832 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8190 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9186 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9996 |
| Non-inhibitor | 0.8486 | |
| AMES Toxicity | Non AMES toxic | 0.6979 |
| Carcinogens | Carcinogens | 0.5672 |
| Fish Toxicity | High FHMT | 0.9935 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9330 |
| Honey Bee Toxicity | Low HBT | 0.7854 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.4590 |
| Carcinogenicity (Three-class) | Non-required | 0.5685 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.6522 | LogS |
| Caco-2 Permeability | 0.5434 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.9946 | LD50, mol/kg |
| Fish Toxicity | 1.2659 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7233 | pIGC50, ug/L |
Potential Illegal Additives
| ID | Structure | Name | Source | PubChem Link |
|---|---|---|---|---|
Cloxacillin |
FRCD |
Link |