n-octyl phosphonic acid
General Information
| Mainterm | n-octyl phosphonic acid |
| CAS Reg.No.(or other ID) | 4724-48-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 78452 |
| IUPAC Name | octylphosphonic acid |
| InChI | InChI=1S/C8H19O3P/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3,(H2,9,10,11) |
| InChI Key | NJGCRMAPOWGWMW-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCCP(=O)(O)O |
| Molecular Formula | C8H19O3P |
| Wikipedia | octylphosphonic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 194.211 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 7 |
| Complexity | 141.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w M A 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 A A A A A A A A A A A A A A A G A g A C C A A C A C I A A A C A A A A A B A A Q A A A A I A A A A A A A A A A A A A A A A A A A A I A A A A A A A A A A A A A A A E A g 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 A A A A A A = = |
| Topological Polar Surface Area | 57.5 |
| Monoisotopic Mass | 194.107 |
| Exact Mass | 194.107 |
| XLogP3 | None |
| XLogP3-AA | 1.8 |
| 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 | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8808 |
| Human Intestinal Absorption | HIA+ | 0.7981 |
| Caco-2 Permeability | Caco2- | 0.5387 |
| P-glycoprotein Substrate | Non-substrate | 0.5347 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9172 |
| Non-inhibitor | 0.9610 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9268 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7137 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7621 |
| CYP450 2D6 Substrate | Non-substrate | 0.8097 |
| CYP450 3A4 Substrate | Non-substrate | 0.6311 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8353 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8709 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9039 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8742 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9016 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9492 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7685 |
| Non-inhibitor | 0.7681 | |
| AMES Toxicity | Non AMES toxic | 0.8687 |
| Carcinogens | Non-carcinogens | 0.5146 |
| Fish Toxicity | High FHMT | 0.7305 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9964 |
| Honey Bee Toxicity | High HBT | 0.6872 |
| Biodegradation | Not ready biodegradable | 0.6459 |
| Acute Oral Toxicity | III | 0.6149 |
| Carcinogenicity (Three-class) | Non-required | 0.6567 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.1245 | LogS |
| Caco-2 Permeability | -0.0531 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5990 | LD50, mol/kg |
| Fish Toxicity | 1.8313 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4456 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Organic phosphonic acids and derivatives |
| Subclass | Organic phosphonic acids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Organic phosphonic acids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Organophosphonic acid - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid. |
From ClassyFire