IRON CAPRYLATE
General Information
| Mainterm | IRON CAPRYLATE |
| Doc Type | NUL |
| CAS Reg.No.(or other ID) | 6535-20-2 |
| Regnum |
175.300 181.25 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5463896 |
| IUPAC Name | iron;octanoate |
| InChI | InChI=1S/C8H16O2.Fe/c1-2-3-4-5-6-7-8(9)10;/h2-7H2,1H3,(H,9,10);/p-1 |
| InChI Key | KNMWLFKLSYMSBR-UHFFFAOYSA-M |
| Canonical SMILES | CCCCCCCC(=O)[O-].[Fe] |
| Molecular Formula | C8H15FeO2- |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 199.051 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Complexity | 83.7 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w M A A A A A A g 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 g A A A A A A C A C A g A A C C A A A A A A I A A C Q C A A A A A A A A A A A A A E A A A A A A B I A A A A A A A A E A A A A A A G I y K 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 | 40.1 |
| Monoisotopic Mass | 199.042 |
| Exact Mass | 199.042 |
| Compound Is Canonicalized | True |
| Formal Charge | -1 |
| Heavy Atom Count | 11 |
| 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+ | 0.9733 |
| Human Intestinal Absorption | HIA+ | 0.9601 |
| Caco-2 Permeability | Caco2+ | 0.7678 |
| P-glycoprotein Substrate | Non-substrate | 0.7508 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9694 |
| Non-inhibitor | 0.9529 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9165 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.5815 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8259 |
| CYP450 2D6 Substrate | Non-substrate | 0.8816 |
| CYP450 3A4 Substrate | Non-substrate | 0.7086 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6209 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8936 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9367 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9283 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9709 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9424 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8596 |
| Non-inhibitor | 0.9129 | |
| AMES Toxicity | Non AMES toxic | 0.9785 |
| Carcinogens | Non-carcinogens | 0.5055 |
| Fish Toxicity | High FHMT | 0.9205 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8930 |
| Honey Bee Toxicity | High HBT | 0.6747 |
| Biodegradation | Ready biodegradable | 0.9697 |
| Acute Oral Toxicity | III | 0.7683 |
| Carcinogenicity (Three-class) | Non-required | 0.6955 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.2728 | LogS |
| Caco-2 Permeability | 1.2456 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6734 | LD50, mol/kg |
| Fish Toxicity | 0.9658 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0816 | pIGC50, ug/L |
From admetSAR