3-[(4-AMINO-2,2-DIOXIDO-1H-2,1,3-BENZOTHIADIAZIN-5-YL)OXY]-2,2-DIMETHYL-N-PROPYLPROPANAMIDE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 3-[(4-AMINO-2,2-DIOXIDO-1H-2,1,3-BENZOTHIADIAZIN-5-YL)OXY]-2,2-DIMETHYL-N-PROPYLPROPANAMIDE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 1093200-92-0 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 44628330 |
| IUPAC Name | 3-[(4-amino-2,2-dioxo-1H-2$l^{6},1,3-benzothiadiazin-5-yl)oxy]-2,2-dimethyl-N-propylpropanamide |
| InChI | InChI=1S/C15H22N4O4S/c1-4-8-17-14(20)15(2,3)9-23-11-7-5-6-10-12(11)13(16)19-24(21,22)18-10/h5-7,18H,4,8-9H2,1-3H3,(H2,16,19)(H,17,20) |
| InChI Key | BLUFUTBSOUBUDN-UHFFFAOYSA-N |
| Canonical SMILES | CCCNC(=O)C(C)(C)COC1=CC=CC2=C1C(=NS(=O)(=O)N2)N |
| Molecular Formula | C15H22N4O4S |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 354.425 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 6 |
| Complexity | 597.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B z u A B A A A A A A A A A A A A A A A A A A A A A A A A w Q A A A A A A A A A C B A A A A H g A Q Q A A A D g z h m A Y z x o L A B A C o A i d y c D C C C A A g I g A I i I E u b J g M J i a E 8 Z u G O C D m 9 h m I 6 A e Q 0 C E O A A A A A g A K A A A A A A A E A B Q A A A A A A A A A A A = = |
| Topological Polar Surface Area | 131.0 |
| Monoisotopic Mass | 354.136 |
| Exact Mass | 354.136 |
| XLogP3 | None |
| XLogP3-AA | 0.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| 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+ | 0.7268 |
| Human Intestinal Absorption | HIA+ | 0.9941 |
| Caco-2 Permeability | Caco2- | 0.6088 |
| P-glycoprotein Substrate | Substrate | 0.7784 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5325 |
| Non-inhibitor | 0.6857 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8403 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.3849 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8300 |
| CYP450 2D6 Substrate | Non-substrate | 0.7955 |
| CYP450 3A4 Substrate | Substrate | 0.5367 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6764 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6497 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8548 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6237 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5823 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6092 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9591 |
| Inhibitor | 0.5000 | |
| AMES Toxicity | Non AMES toxic | 0.5488 |
| Carcinogens | Non-carcinogens | 0.6587 |
| Fish Toxicity | High FHMT | 0.5180 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9555 |
| Honey Bee Toxicity | Low HBT | 0.6498 |
| Biodegradation | Not ready biodegradable | 0.9950 |
| Acute Oral Toxicity | III | 0.5691 |
| Carcinogenicity (Three-class) | Non-required | 0.6049 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.7385 | LogS |
| Caco-2 Permeability | 0.5520 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5664 | LD50, mol/kg |
| Fish Toxicity | 1.4718 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5213 | pIGC50, ug/L |
From admetSAR