STYRENATED DIPHENYLAMINE
General Information
| Mainterm | STYRENATED DIPHENYLAMINE |
| CAS Reg.No.(or other ID) | 68442-68-2 |
| Regnum |
178.2010 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 11487 |
| IUPAC Name | N-phenylaniline |
| InChI | InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H |
| InChI Key | DMBHHRLKUKUOEG-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C(C=C1)NC2=CC=CC=C2 |
| Molecular Formula | C12H11N |
| Wikipedia | diphenylamine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 169.227 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 116.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B y 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 w Y A A A A A A A A A A B Q A A A H A A Q A A A A C A i B E A A w w I L A A A C A A C R C 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 | 12.0 |
| Monoisotopic Mass | 169.089 |
| Exact Mass | 169.089 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9730 |
| Human Intestinal Absorption | HIA+ | 0.9849 |
| Caco-2 Permeability | Caco2+ | 0.9022 |
| P-glycoprotein Substrate | Non-substrate | 0.8597 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9265 |
| Non-inhibitor | 0.9428 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8064 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5991 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7817 |
| CYP450 2D6 Substrate | Non-substrate | 0.8893 |
| CYP450 3A4 Substrate | Non-substrate | 0.7542 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8167 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5217 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.6147 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.9259 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9376 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7860 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9333 |
| Non-inhibitor | 0.8909 | |
| AMES Toxicity | Non AMES toxic | 0.7618 |
| Carcinogens | Non-carcinogens | 0.5209 |
| Fish Toxicity | High FHMT | 0.9050 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9946 |
| Honey Bee Toxicity | Low HBT | 0.6287 |
| Biodegradation | Not ready biodegradable | 0.8121 |
| Acute Oral Toxicity | III | 0.9158 |
| Carcinogenicity (Three-class) | Non-required | 0.6625 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.4474 | LogS |
| Caco-2 Permeability | 1.9858 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1474 | LD50, mol/kg |
| Fish Toxicity | 0.7035 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0925 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Aniline and substituted anilines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Aniline and substituted anilines |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Aniline or substituted anilines - Secondary amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety. |
From ClassyFire