4-AMINO-5-(3-(ISOPROPYLAMINO)-2,2-DIMETHYL-3-OXOPROPOXY)-2-METHYLQUINOLINE-3-CARBOXYLIC ACID HEMISULFATE MONOHYDRATE SALT
General Information
| Synonyms: | 3-Quinolinecarboxylic acid, 4-amino-5-[2,2-dimethyl-3-[(1-methylethyl)amino]-3-oxopropoxy]-2-methyl-, sulfate, hydrate (2:1:2) |
| Chemical Names: | 4-amino-5-(3-(isopropylamino)-2,2-dimethyl-3-oxopropoxy)-2-methylquinoline-3-carboxylic acid hemisulfate monohydrate salt |
| CAS number: | 1359963-68-0 |
| JECFA number: | 2204 |
| FEMA number: | 4774 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2014 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 79 |
| Specs Code: | N |
| Report: | TRS 990-JECFA 79/93 |
| Specification: | FAO JECFA Monographs 16/72 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5352429 |
| IUPAC Name | (E)-3-(3-pentyloxiran-2-yl)prop-2-enal |
| InChI | InChI=1S/C10H16O2/c1-2-3-4-6-9-10(12-9)7-5-8-11/h5,7-10H,2-4,6H2,1H3/b7-5+ |
| InChI Key | HIOMEXREAUSUBP-FNORWQNLSA-N |
| Canonical SMILES | CCCCCC1C(O1)C=CC=O |
| Molecular Formula | C10H16O2 |
| Wikipedia | Trans-4,5-Epoxy-(E)-2-decenal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 168.236 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| Complexity | 163.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w M A A A A A A A A A A A A A A A E g 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 G g A A A A A A C B S g g A I C A A A A B A C I A C h S g A A A A A A g A A A I C A A A A E g A B A I A I Q A C E A A E w A A I I Y O A w K 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 | 29.6 |
| Monoisotopic Mass | 168.115 |
| Exact Mass | 168.115 |
| XLogP3 | None |
| XLogP3-AA | 2.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9832 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7343 |
| P-glycoprotein Substrate | Non-substrate | 0.5647 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7265 |
| Non-inhibitor | 0.8161 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8900 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.6085 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7833 |
| CYP450 2D6 Substrate | Non-substrate | 0.8485 |
| CYP450 3A4 Substrate | Non-substrate | 0.6088 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6996 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7784 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9296 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5997 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9047 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6994 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8068 |
| Non-inhibitor | 0.9029 | |
| AMES Toxicity | Non AMES toxic | 0.8377 |
| Carcinogens | Non-carcinogens | 0.6766 |
| Fish Toxicity | High FHMT | 0.5948 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9810 |
| Honey Bee Toxicity | High HBT | 0.7228 |
| Biodegradation | Ready biodegradable | 0.6422 |
| Acute Oral Toxicity | III | 0.6386 |
| Carcinogenicity (Three-class) | Non-required | 0.5506 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1462 | LogS |
| Caco-2 Permeability | 1.6547 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8584 | LD50, mol/kg |
| Fish Toxicity | 1.3523 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3606 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Alpha,beta-unsaturated carbonyl compounds - Alpha,beta-unsaturated aldehydes |
| Direct Parent | Enals |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Enal - Oxacycle - Organoheterocyclic compound - Ether - Oxirane - Dialkyl ether - Organic oxide - Hydrocarbon derivative - Aldehyde - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position. |
From ClassyFire