POLY(ANILINE-CO-HEPTANAL)
General Information
| Mainterm | POLY(ANILINE-CO-HEPTANAL) |
| CAS Reg.No.(or other ID) | 9003-50-3 |
| Regnum |
177.2600 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 165718 |
| IUPAC Name | aniline;heptanal |
| InChI | InChI=1S/C7H14O.C6H7N/c1-2-3-4-5-6-7-8;7-6-4-2-1-3-5-6/h7H,2-6H2,1H3;1-5H,7H2 |
| InChI Key | RCLNJBOMKAYJLR-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCC=O.C1=CC=C(C=C1)N |
| Molecular Formula | C13H21NO |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 207.317 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Complexity | 96.5 |
| 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 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 Y i A C 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 | 207.162 |
| Exact Mass | 207.162 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| 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+ | 0.9868 |
| Human Intestinal Absorption | HIA+ | 0.9956 |
| Caco-2 Permeability | Caco2+ | 0.7186 |
| P-glycoprotein Substrate | Non-substrate | 0.6870 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9003 |
| Non-inhibitor | 0.9510 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8425 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.4196 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8350 |
| CYP450 2D6 Substrate | Non-substrate | 0.7303 |
| CYP450 3A4 Substrate | Non-substrate | 0.7321 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6454 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7615 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8154 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6526 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8740 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7147 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8124 |
| Non-inhibitor | 0.7355 | |
| AMES Toxicity | Non AMES toxic | 0.8825 |
| Carcinogens | Non-carcinogens | 0.6814 |
| Fish Toxicity | High FHMT | 0.9558 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9992 |
| Honey Bee Toxicity | Low HBT | 0.7365 |
| Biodegradation | Not ready biodegradable | 0.8081 |
| Acute Oral Toxicity | II | 0.4501 |
| Carcinogenicity (Three-class) | Non-required | 0.6729 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.4914 | LogS |
| Caco-2 Permeability | 1.2897 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5210 | LD50, mol/kg |
| Fish Toxicity | -0.5150 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.2434 | pIGC50, ug/L |
From admetSAR