Gentamicin
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Basic Info
| FADB-China ID | C0524 |
| Substance Name | Gentamicin |
| Substance Chinese Name | 庆大霉素 |
| Molecular Name | Gentamicin |
| Molecular Chinese Name | 庆大霉素 |
| 2D Structure | |
| CAS Number | None |
| PubChem CID | 3467 |
| Formula | C21H43N5O7 |
| IUPAC Name | 2-[4,6-diamino-3-[3-amino-6-[1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol |
| InChI Key | CEAZRRDELHUEMR-UHFFFAOYSA-N |
| InChI | InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3 |
| Canonical SMILES | CC(C1CCC(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)NC |
| Isomeric SMILES | CC(C1CCC(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)NC |
| CFM-ID 3.0 | URL Link |
| Related links | Planting/breeding |
| Addition Purposes | Sterilization, Antiseptic |
| Molecular Synonyms |
Gentamicin
Gentacycol
Gentavet
Gentamicins
Gentamicinum
Gentamycinum
Cidomycin
Garasol
Refobacin
Uromycine
|
| Data Uploader | MinQing Cai |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 477.6 |
| Hydrogen Bond Donor Count | 8 |
| Hydrogen Bond Acceptor Count | 12 |
| Rotatable Bond Count | 7 |
| Complexity | 636 |
| Monoisotopic Mass | 477.31624875 |
| Exact Mass | 477.31624875 |
| XLogP | -4.1 |
| Formal Charge | 0 |
| Heavy Atom Count | 33 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 13 |
| 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- | 0.9826 |
| Human Intestinal Absorption | HIA- | 0.9440 |
| Caco-2 Permeability | Caco2- | 0.6987 |
| P-glycoprotein Substrate | Substrate | 0.6882 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6808 |
| Non-inhibitor | 0.9586 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8738 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6360 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8001 |
| CYP450 2D6 Substrate | Non-substrate | 0.8314 |
| CYP450 3A4 Substrate | Substrate | 0.5917 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9034 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8910 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9331 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9043 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9517 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9294 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9954 |
| Non-inhibitor | 0.8784 | |
| AMES Toxicity | Non AMES toxic | 0.7338 |
| Carcinogens | Non-carcinogens | 0.9696 |
| Fish Toxicity | Low FHMT | 0.9232 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9227 |
| Honey Bee Toxicity | Low HBT | 0.5998 |
| Biodegradation | Not ready biodegradable | 0.9588 |
| Acute Oral Toxicity | III | 0.5659 |
| Carcinogenicity (Three-class) | Non-required | 0.5967 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -2.1378 | LogS |
| Caco-2 Permeability | 0.0878 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.0383 | LD50, mol/kg |
| Fish Toxicity | 1.8859 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3497 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0139 |
| Food Image |  |
| Food Name | Animal derived food |
| Food Chinese Name | 动物源性食品 |
| Food Type | Processed food |
| References | 食品快速检测方法征集目录 |