Bilanafos
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Basic Info
Common Name | Bilanafos(F05782) |
2D Structure | |
FRCD ID | F05782 |
CAS Number | |
PubChem CID | 5462314 |
Formula | C11H22N3O6P |
IUPAC Name | (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[hydroxy(methyl)phosphoryl]butanoyl]amino]propanoyl]amino]propanoic acid |
InChI Key | GINJFDRNADDBIN-FXQIFTODSA-N |
InChI | InChI=1S/C11H22N3O6P/c1-6(9(15)14-7(2)11(17)18)13-10(16)8(12)4-5-21(3,19)20/h6-8H,4-5,12H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)(H,19,20)/t6-,7-,8-/m0/s1 |
Canonical SMILES | CC(C(=O)NC(C)C(=O)O)NC(=O)C(CCP(=O)(C)O)N |
Isomeric SMILES | C[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CCP(=O)(C)O)N |
Synonyms | L-Alanine, 4-(hydroxymethylphosphinyl)-L-2-aminobutanoyl-L-alanyl- Bialaphos Bilanafos Antibiotic SF 1293 Bilanafos [ISO] Phosphinothricylalanylalanine UNII-7488PCM6I2 phosphinothricin tripeptide gamma-(Hydroxymethylphosphinyl)-L-alpha-aminobutyryl-L-alanyl-L-alanine 7488PCM6I2 |
Classifies | Pesticide |
Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
Kingdom | Organic compounds |
Superclass | Organic acids and derivatives |
Class | Carboxylic acids and derivatives |
Subclass | Amino acids, peptides, and analogues |
Intermediate Tree Nodes | Not available |
Direct Parent | Peptides |
Alternative Parents |
|
Molecular Framework | Aliphatic acyclic compounds |
Substituents | Alpha peptide - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Alanine or derivatives - Alpha-amino acid or derivatives - Amino acid or derivatives - Amino acid - Carboximidic acid - Carboximidic acid derivative - Carboxylic acid - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organophosphorus compound - Primary amine - Primary aliphatic amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Amine - Aliphatic acyclic compound |
Description | This compound belongs to the class of organic compounds known as peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. |
Properties
Property Name | Property Value |
---|---|
Molecular Weight | 323.286 |
Hydrogen Bond Donor Count | 5 |
Hydrogen Bond Acceptor Count | 7 |
Rotatable Bond Count | 8 |
Complexity | 455 |
Monoisotopic Mass | 323.125 |
Exact Mass | 323.125 |
XLogP | -4.9 |
Formal Charge | 0 |
Heavy Atom Count | 21 |
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+ | 0.8281 |
Human Intestinal Absorption | HIA- | 0.9637 |
Caco-2 Permeability | Caco2- | 0.6897 |
P-glycoprotein Substrate | Substrate | 0.5669 |
P-glycoprotein Inhibitor | Non-inhibitor | 0.9147 |
Non-inhibitor | 1.0000 | |
Renal Organic Cation Transporter | Non-inhibitor | 0.9725 |
Distribution | ||
Subcellular localization | Mitochondria | 0.6336 |
Metabolism | ||
CYP450 2C9 Substrate | Non-substrate | 0.8040 |
CYP450 2D6 Substrate | Non-substrate | 0.8048 |
CYP450 3A4 Substrate | Non-substrate | 0.5293 |
CYP450 1A2 Inhibitor | Non-inhibitor | 0.8536 |
CYP450 2C9 Inhibitor | Non-inhibitor | 0.8984 |
CYP450 2D6 Inhibitor | Non-inhibitor | 0.9379 |
CYP450 2C19 Inhibitor | Non-inhibitor | 0.8759 |
CYP450 3A4 Inhibitor | Non-inhibitor | 0.8789 |
CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9967 |
Excretion | ||
Toxicity | ||
Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9942 |
Non-inhibitor | 0.9618 | |
AMES Toxicity | Non AMES toxic | 0.7669 |
Carcinogens | Non-carcinogens | 0.8653 |
Fish Toxicity | Low FHMT | 0.8719 |
Tetrahymena Pyriformis Toxicity | Low TPT | 0.8503 |
Honey Bee Toxicity | Low HBT | 0.7615 |
Biodegradation | Not ready biodegradable | 0.8305 |
Acute Oral Toxicity | III | 0.5977 |
Carcinogenicity (Three-class) | Non-required | 0.6389 |
Model | Value | Unit |
---|---|---|
Absorption | ||
Aqueous solubility | -1.0245 | LogS |
Caco-2 Permeability | -0.4339 | LogPapp, cm/s |
Distribution | ||
Metabolism | ||
Excretion | ||
Toxicity | ||
Rat Acute Toxicity | 2.2600 | LD50, mol/kg |
Fish Toxicity | 1.8938 | pLC50, mg/L |
Tetrahymena Pyriformis Toxicity | -0.3257 | pIGC50, ug/L |
MRLs
Food | Product Code | Country | MRLs | Application Date | Notes |
---|---|---|---|---|---|
Other Herbs | Japan | 0.01ppm | |||
Other Spices | Japan | 0.02ppm | |||
Hop | Japan | 0.008ppm | |||
Cacao Beans | Japan | 0.004ppm | |||
Coffee Beans | Japan | 0.004ppm | |||
Tea | Japan | 0.004ppm | |||
Other Nuts | Japan | 0.004ppm | |||
Walnut | Japan | 0.004ppm | |||
Almond | Japan | 0.004ppm | |||
Pecan | Japan | 0.004ppm | |||
Chestnut | Japan | 0.004ppm | |||
Ginkgo Nut | Japan | 0.004ppm | |||
Other Oil Seeds | Japan | 0.004ppm | |||
Rapeseeds | Japan | 0.004ppm | |||
Cotton Seeds | Japan | 0.004ppm | |||
Safflower Seeds | Japan | 0.004ppm | |||
Sesame Seeds | Japan | 0.004ppm | |||
Sunflower Seeds | Japan | 0.004ppm | |||
Other Fruits | Japan | 0.004ppm | |||
Date | Japan | 0.004ppm |