Bacillosamine
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Basic Info
| Common Name | Bacillosamine(F00242) |
| 2D Structure | |
| FRCD ID | F00242 |
| CAS Number | |
| PubChem CID | 54029194 |
| Formula | C6H14N2O3 |
| IUPAC Name | (3R,4S,5S,6R)-3,5-diamino-6-methyloxane-2,4-diol |
| InChI Key | LEJHBBPEPOZERQ-RSVSWTKNSA-N |
| InChI | InChI=1S/C6H14N2O3/c1-2-3(7)5(9)4(8)6(10)11-2/h2-6,9-10H,7-8H2,1H3/t2-,3-,4-,5+,6?/m1/s1 |
| Canonical SMILES | CC1C(C(C(C(O1)O)N)O)N |
| Isomeric SMILES | C[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)N |
| Synonyms |
2,4-Diamino-2,4,6-Trideoxy-D-Glucose
Bacillosamine
D-Bacillosamine
D-Bac
2,4-Diamino-2,4,6-Trideoxy-D-Glucopyranose
2,4-Diamino-2,4,6-Trideoxy-Glucose
2,4,6-Trideoxy-2,4-Diamino-Glucose
2,4,6-Trideoxy-2,4-Diamino-D-Glucose
2,4,6-Trideoxy-2,4-Diamino-Glucopyranose
2,4-Diamino-2,4,6-Trideoxy-Glucopyranose
|
| Classifies |
Predicted: Veterinary Drug
|
| Update Date | Nov 13, 2018 16:48 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Intermediate Tree Nodes | Monosaccharides |
| Direct Parent | Hexoses |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Hexose monosaccharide - Amino saccharide - Oxane - 1,2-aminoalcohol - Hemiacetal - Secondary alcohol - Oxacycle - Organoheterocyclic compound - Primary amine - Hydrocarbon derivative - Organonitrogen compound - Primary aliphatic amine - Organic nitrogen compound - Alcohol - Amine - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 162.189 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 0 |
| Complexity | 144 |
| Monoisotopic Mass | 162.1 |
| Exact Mass | 162.1 |
| XLogP | -2.6 |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Defined Atom Stereocenter Count | 4 |
| Undefined Atom Stereocenter Count | 1 |
| 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- | 0.9082 |
| Human Intestinal Absorption | HIA+ | 0.5817 |
| Caco-2 Permeability | Caco2- | 0.6818 |
| P-glycoprotein Substrate | Non-substrate | 0.7226 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9696 |
| Non-inhibitor | 0.9935 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9510 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4948 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7729 |
| CYP450 2D6 Substrate | Non-substrate | 0.8497 |
| CYP450 3A4 Substrate | Non-substrate | 0.7722 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8796 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9329 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9649 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8559 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8032 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9230 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9756 |
| Non-inhibitor | 0.9820 | |
| AMES Toxicity | Non AMES toxic | 0.7129 |
| Carcinogens | Non-carcinogens | 0.8979 |
| Fish Toxicity | Low FHMT | 0.9592 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8136 |
| Honey Bee Toxicity | Low HBT | 0.6203 |
| Biodegradation | Not ready biodegradable | 0.6785 |
| Acute Oral Toxicity | III | 0.4921 |
| Carcinogenicity (Three-class) | Non-required | 0.7225 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.0410 | LogS |
| Caco-2 Permeability | 0.0221 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8373 | LD50, mol/kg |
| Fish Toxicity | 2.6847 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7349 | pIGC50, ug/L |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Genomic and Transcriptomic Insights into How Bacteria Withstand HighConcentrations of Benzalkonium Chloride Biocides. | Appl Environ Microbiol | 2018 May 31 | 29654181 |
| Synthesis, Structure and Antimicrobial Properties of Novel Benzalkonium Chloride Analogues with Pyridine Rings. | Molecules | 2017 Jan 13 | 28098790 |
| Tolerance of Listeria monocytogenes to Quaternary Ammonium Sanitizers Is Mediatedby a Novel Efflux Pump Encoded by emrE. | Appl Environ Microbiol | 2015 Nov 20 | 26590290 |
| Inactivation of human norovirus surrogates by benzalkonium chloride, potassiumperoxymonosulfate, tannic acid, and gallic acid. | Foodborne Pathog Dis | 2012 Sep | 22897744 |
| Effects of GABA ligands injected into the nucleus accumbens shell on fear/anxiety-like and feeding behaviours in food-deprived rats. | Pharmacol Biochem Behav | 2012 Mar | 22130445 |
| Resistance to benzalkonium chloride, peracetic acid and nisin during formation ofmature biofilms by Listeria monocytogenes. | Food Microbiol | 2011 May | 21356446 |
| Measurement of the virolysis of human GII.4 norovirus in response todisinfectants and sanitisers. | J Virol Methods | 2011 Jun | 21414362 |
| Contribution of gut microbial lysine to liver and milk amino acids in lactatingdoes. | Br J Nutr | 2008 Nov | 18334044 |
| Investigation into the effect of detergents on disinfectant susceptibility ofattached Escherichia coli and Listeria monocytogenes. | J Appl Microbiol | 2008 Jul | 18410344 |
| Leaf rust resistance gene Lr1, isolated from bread wheat (Triticum aestivum L.)is a member of the large psr567 gene family. | Plant Mol Biol | 2007 Sep | 17611798 |
| [Antibiotic resistance in Staphylococcus aureus mastitis in sheep, sheep milk andits products]. | Vet Med (Praha) | 1996 Aug | 8966962 |
| Tolerance development in Listeria monocytogenes-Escherichia coli dual-speciesbiofilms after sublethal exposures to pronase-benzalkonium chloride combinedtreatments. | None | None | 28648294 |