POLY(ANILINE-CO-BUTYRALDEHYDE)
General Information
| Mainterm | POLY(ANILINE-CO-BUTYRALDEHYDE) |
| CAS Reg.No.(or other ID) | 9003-37-6 |
| Regnum |
177.2600 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 163221 |
| IUPAC Name | aniline;butanal |
| InChI | InChI=1S/C6H7N.C4H8O/c7-6-4-2-1-3-5-6;1-2-3-4-5/h1-5H,7H2;4H,2-3H2,1H3 |
| InChI Key | SRGBNANKQPZXFZ-UHFFFAOYSA-N |
| Canonical SMILES | CCCC=O.C1=CC=C(C=C1)N |
| Molecular Formula | C10H15NO |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 165.236 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 71.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 A A A A A A A A A A A B A A A A H g A Q A A A A C A i h k A I y w I B A A A C I A C x S w A C C A A A g A g A I i A E A Z I g I I D K A k Z G A I A B g k A A 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 | 43.1 |
| Monoisotopic Mass | 165.115 |
| Exact Mass | 165.115 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9807 |
| Human Intestinal Absorption | HIA+ | 0.9954 |
| Caco-2 Permeability | Caco2+ | 0.8125 |
| P-glycoprotein Substrate | Non-substrate | 0.7814 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9225 |
| Non-inhibitor | 0.9635 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8827 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.3638 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8217 |
| CYP450 2D6 Substrate | Non-substrate | 0.7712 |
| CYP450 3A4 Substrate | Non-substrate | 0.7395 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7268 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7967 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8420 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5897 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8356 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7192 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8680 |
| Non-inhibitor | 0.9203 | |
| AMES Toxicity | Non AMES toxic | 0.7091 |
| Carcinogens | Non-carcinogens | 0.5777 |
| Fish Toxicity | High FHMT | 0.6445 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9917 |
| Honey Bee Toxicity | Low HBT | 0.7222 |
| Biodegradation | Not ready biodegradable | 0.6524 |
| Acute Oral Toxicity | II | 0.5752 |
| Carcinogenicity (Three-class) | Non-required | 0.6546 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9983 | LogS |
| Caco-2 Permeability | 1.6185 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.9527 | LD50, mol/kg |
| Fish Toxicity | 1.0465 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5856 | pIGC50, ug/L |
From admetSAR