LOCUST (CAROB) BEAN GUM
Relevant Data
Food Additives Approved by WHO:
Food Additives Approved by European Union:
General Information
| Mainterm | LOCUST (CAROB) BEAN GUM |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 9000-40-2 |
| Regnum |
150.141 150.161 182.20 133.178 133.179 184.1343 186.1343 240.1051 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5708313 |
| IUPAC Name | ethyl (2Z)-2-chloro-2-(phenylhydrazinylidene)acetate |
| InChI | InChI=1S/C10H11ClN2O2/c1-2-15-10(14)9(11)13-12-8-6-4-3-5-7-8/h3-7,12H,2H2,1H3/b13-9- |
| InChI Key | LZCJYKSOIZQABU-LCYFTJDESA-N |
| Canonical SMILES | CCOC(=O)C(=NNC1=CC=CC=C1)Cl |
| Molecular Formula | C10H11ClN2O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 226.66 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Complexity | 238.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B z M A A E A A A A A A A A A A A A A A A A A A A A A A A w A A A A A A A A A A A B A A A A H g I Y A A A A C A q h k A I y y I B i B A C o A C T y S A S S B A A g A g A Y i A A A Z Y h I I C K A k Z G C I A B g m A A I y A c Q A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 50.7 |
| Monoisotopic Mass | 226.051 |
| Exact Mass | 226.051 |
| XLogP3 | None |
| XLogP3-AA | 4.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9587 |
| Human Intestinal Absorption | HIA+ | 0.9958 |
| Caco-2 Permeability | Caco2+ | 0.5942 |
| P-glycoprotein Substrate | Non-substrate | 0.8501 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8512 |
| Non-inhibitor | 0.9113 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8343 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8958 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7414 |
| CYP450 2D6 Substrate | Non-substrate | 0.8299 |
| CYP450 3A4 Substrate | Non-substrate | 0.6435 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9497 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6329 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8620 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5725 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6636 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5133 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9383 |
| Non-inhibitor | 0.9313 | |
| AMES Toxicity | Non AMES toxic | 0.5579 |
| Carcinogens | Carcinogens | 0.7820 |
| Fish Toxicity | High FHMT | 0.9898 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9983 |
| Honey Bee Toxicity | Low HBT | 0.7610 |
| Biodegradation | Not ready biodegradable | 0.9925 |
| Acute Oral Toxicity | III | 0.6561 |
| Carcinogenicity (Three-class) | Non-required | 0.5449 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.9221 | LogS |
| Caco-2 Permeability | 1.3437 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4607 | LD50, mol/kg |
| Fish Toxicity | 0.5997 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1004 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenylhydrazines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylhydrazines |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenylhydrazine - Alpha-halocarboxylic acid derivative - Alpha-halocarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Hydrazone - Monocarboxylic acid or derivatives - Organochloride - Organohalogen compound - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylhydrazines. These are compounds containing a phenylhydrazide moiety, which consists of a hydrazide substituent attached to a phenyl group. |
From ClassyFire