PIPERONYL BUTOXIDE, MIXT. WITH PYRETHRINS
General Information
| Mainterm | PIPERONYL BUTOXIDE, MIXT. WITH PYRETHRINS |
| CAS Reg.No.(or other ID) | 8071-04-3 |
| Regnum |
178.3730 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 165707 |
| IUPAC Name | 5-bromo-3-butan-2-yl-6-methyl-1H-pyrimidine-2,4-dione;3-(3,4-dichlorophenyl)-1,1-dimethylurea |
| InChI | InChI=1S/C9H13BrN2O2.C9H10Cl2N2O/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14;1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h5H,4H2,1-3H3,(H,11,14);3-5H,1-2H3,(H,12,14) |
| InChI Key | DXRYFLAOKKJDEB-UHFFFAOYSA-N |
| Canonical SMILES | CCC(C)N1C(=O)C(=C(NC1=O)C)Br.CN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl |
| Molecular Formula | C18H23BrCl2N4O3 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 494.211 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 523.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 7 s A A G E 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 A B A A A A H g J Q A A A B i C r B k C Q z w I P A A A C I A C V S U A C C A A A h B w A I i k A I Z s i o I C L B k 5 G E I A h o l y L I y W c Q A A A A A A B A A A I A A A Q A A I A A B A A A C A A A A A A A A A = = |
| Topological Polar Surface Area | 81.8 |
| Monoisotopic Mass | 492.033 |
| Exact Mass | 492.033 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 2 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8583 |
| Human Intestinal Absorption | HIA+ | 0.9896 |
| Caco-2 Permeability | Caco2- | 0.5384 |
| P-glycoprotein Substrate | Substrate | 0.5159 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5796 |
| Non-inhibitor | 0.9074 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8194 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5047 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7078 |
| CYP450 2D6 Substrate | Non-substrate | 0.8241 |
| CYP450 3A4 Substrate | Substrate | 0.5994 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5830 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6582 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8901 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6566 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7634 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5233 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8690 |
| Non-inhibitor | 0.5862 | |
| AMES Toxicity | Non AMES toxic | 0.7851 |
| Carcinogens | Non-carcinogens | 0.7484 |
| Fish Toxicity | High FHMT | 0.9149 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9483 |
| Honey Bee Toxicity | Low HBT | 0.9155 |
| Biodegradation | Not ready biodegradable | 0.9907 |
| Acute Oral Toxicity | III | 0.7439 |
| Carcinogenicity (Three-class) | Non-required | 0.5438 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.7963 | LogS |
| Caco-2 Permeability | 1.1927 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3532 | LD50, mol/kg |
| Fish Toxicity | 1.5065 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8034 | pIGC50, ug/L |
From admetSAR