POLY(ACETONE-CO-DIPHENYLAMINE-CO-FORMALDEHYDE)
General Information
| Mainterm | POLY(ACETONE-CO-DIPHENYLAMINE-CO-FORMALDEHYDE) |
| CAS Reg.No.(or other ID) | 9003-80-9 |
| Regnum |
177.2600 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 165720 |
| IUPAC Name | formaldehyde;N-phenylaniline;propan-2-one |
| InChI | InChI=1S/C12H11N.C3H6O.CH2O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3(2)4;1-2/h1-10,13H;1-2H3;1H2 |
| InChI Key | AXEXTEASNRDWCD-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)C.C=O.C1=CC=C(C=C1)NC2=CC=CC=C2 |
| Molecular Formula | C16H19NO2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 257.333 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Complexity | 144.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 6 M 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 I y w I L A A A C I A K R S w 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 | 46.2 |
| Monoisotopic Mass | 257.142 |
| Exact Mass | 257.142 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| 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 | 3 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9556 |
| Human Intestinal Absorption | HIA+ | 0.9893 |
| Caco-2 Permeability | Caco2+ | 0.8454 |
| P-glycoprotein Substrate | Non-substrate | 0.7755 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5267 |
| Non-inhibitor | 0.7873 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8436 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7235 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8041 |
| CYP450 2D6 Substrate | Non-substrate | 0.8518 |
| CYP450 3A4 Substrate | Non-substrate | 0.5735 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5900 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5090 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7962 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.7943 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7449 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5685 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9387 |
| Non-inhibitor | 0.8684 | |
| AMES Toxicity | Non AMES toxic | 0.7146 |
| Carcinogens | Carcinogens | 0.5144 |
| Fish Toxicity | High FHMT | 0.9665 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9956 |
| Honey Bee Toxicity | Low HBT | 0.6933 |
| Biodegradation | Not ready biodegradable | 0.7316 |
| Acute Oral Toxicity | III | 0.8187 |
| Carcinogenicity (Three-class) | Non-required | 0.5083 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.0793 | LogS |
| Caco-2 Permeability | 1.8348 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2209 | LD50, mol/kg |
| Fish Toxicity | 0.7602 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.2191 | pIGC50, ug/L |
From admetSAR