POLY(ACETONE-CO-DIPHENYLAMINE)
General Information
| Mainterm | POLY(ACETONE-CO-DIPHENYLAMINE) |
| CAS Reg.No.(or other ID) | 9003-79-6 |
| Regnum |
175.105 177.2600 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 165719 |
| IUPAC Name | N-phenylaniline;propan-2-one |
| InChI | InChI=1S/C12H11N.C3H6O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3(2)4/h1-10,13H;1-2H3 |
| InChI Key | GZNRISJLOXVOSH-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)C.C1=CC=C(C=C1)NC2=CC=CC=C2 |
| Molecular Formula | C15H17NO |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 227.307 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 142.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B y I 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 w Y A A A A A A A A A A B Q A A A H g A Q A A A A C A y B k A A y w I L A A A C I A K R S Q A C C A A A h A g A I i A A A Z I g I I G L A k Z G E I A h g k A D 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 | 29.1 |
| Monoisotopic Mass | 227.131 |
| Exact Mass | 227.131 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| 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 | 2 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9647 |
| Human Intestinal Absorption | HIA+ | 0.9963 |
| Caco-2 Permeability | Caco2+ | 0.8965 |
| P-glycoprotein Substrate | Non-substrate | 0.7673 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7213 |
| Non-inhibitor | 0.8633 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8269 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6045 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7571 |
| CYP450 2D6 Substrate | Non-substrate | 0.8604 |
| CYP450 3A4 Substrate | Non-substrate | 0.5724 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8187 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5642 |
| CYP450 2D6 Inhibitor | Inhibitor | 0.5304 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.8410 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9042 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7699 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9466 |
| Non-inhibitor | 0.8216 | |
| AMES Toxicity | Non AMES toxic | 0.8711 |
| Carcinogens | Carcinogens | 0.5118 |
| Fish Toxicity | High FHMT | 0.9089 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9916 |
| Honey Bee Toxicity | Low HBT | 0.6335 |
| Biodegradation | Not ready biodegradable | 0.7924 |
| Acute Oral Toxicity | III | 0.8512 |
| Carcinogenicity (Three-class) | Non-required | 0.4690 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.9849 | LogS |
| Caco-2 Permeability | 1.9016 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2855 | LD50, mol/kg |
| Fish Toxicity | 1.0591 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0499 | pIGC50, ug/L |
From admetSAR