P-PHENYLENEDIAMINE
General Information
| Mainterm | P-PHENYLENEDIAMINE |
| CAS Reg.No.(or other ID) | 106-50-3 |
| Regnum |
177.1632 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7814 |
| IUPAC Name | benzene-1,4-diamine |
| InChI | InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 |
| InChI Key | CBCKQZAAMUWICA-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC(=CC=C1N)N |
| Molecular Formula | C6H8N2 |
| Wikipedia | p-phenylenediamine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 108.144 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 54.9 |
| CACTVS Substructure Key Fingerprint | A A A D c c B j 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 A A A A A A A A A A A B A A A A H A A Q A A A A C A i B E A A w w I B A A A C A A C R C Q A C C A A A g A g A I i A A A Z I g I I C K A k Z G A I A B g k A A I y A c Q A A A A A A C A A A A A A A A A A Q A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 52.0 |
| Monoisotopic Mass | 108.069 |
| Exact Mass | 108.069 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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+ | 0.9320 |
| Human Intestinal Absorption | HIA+ | 0.9465 |
| Caco-2 Permeability | Caco2+ | 0.7936 |
| P-glycoprotein Substrate | Non-substrate | 0.8332 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9848 |
| Non-inhibitor | 0.9785 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8793 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7635 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8717 |
| CYP450 2D6 Substrate | Non-substrate | 0.8868 |
| CYP450 3A4 Substrate | Non-substrate | 0.8420 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6184 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5550 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9668 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7217 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9048 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7096 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9745 |
| Non-inhibitor | 0.9523 | |
| AMES Toxicity | AMES toxic | 0.7536 |
| Carcinogens | Carcinogens | 0.5970 |
| Fish Toxicity | High FHMT | 0.5200 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8899 |
| Honey Bee Toxicity | Low HBT | 0.7223 |
| Biodegradation | Not ready biodegradable | 0.8876 |
| Acute Oral Toxicity | II | 0.8401 |
| Carcinogenicity (Three-class) | Non-required | 0.6929 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.3961 | LogS |
| Caco-2 Permeability | 1.5467 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.7533 | LD50, mol/kg |
| Fish Toxicity | 2.1475 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1379 | 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 - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - 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