OCTYLPHENOL, P-
General Information
| Mainterm | OCTYLPHENOL, P- |
| CAS Reg.No.(or other ID) | 1806-26-4 |
| Regnum |
175.300 177.2410 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 15730 |
| IUPAC Name | 4-octylphenol |
| InChI | InChI=1S/C14H22O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3 |
| InChI Key | NTDQQZYCCIDJRK-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCCC1=CC=C(C=C1)O |
| Molecular Formula | C14H22O |
| Wikipedia | 4-N-octylphenol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 206.329 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 7 |
| Complexity | 136.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 G g A A C A A A D A S A m A A y B o A A A g C A A i B C A A A C A A A g I A A I i A A G C I g I J i K C E R K A c A A k w B E I m A e A w O A O I A A A A A A A A A B A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 206.167 |
| Exact Mass | 206.167 |
| 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 | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9160 |
| Human Intestinal Absorption | HIA+ | 0.9974 |
| Caco-2 Permeability | Caco2+ | 0.8689 |
| P-glycoprotein Substrate | Non-substrate | 0.5544 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9560 |
| Non-inhibitor | 0.9000 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8177 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6118 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7566 |
| CYP450 2D6 Substrate | Non-substrate | 0.8040 |
| CYP450 3A4 Substrate | Non-substrate | 0.6319 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6205 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8374 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8981 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7490 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8309 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6925 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.5413 |
| Non-inhibitor | 0.7265 | |
| AMES Toxicity | Non AMES toxic | 0.9637 |
| Carcinogens | Non-carcinogens | 0.7809 |
| Fish Toxicity | High FHMT | 0.9787 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9911 |
| Honey Bee Toxicity | High HBT | 0.7439 |
| Biodegradation | Not ready biodegradable | 0.6972 |
| Acute Oral Toxicity | III | 0.9253 |
| Carcinogenicity (Three-class) | Non-required | 0.6492 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.8706 | LogS |
| Caco-2 Permeability | 1.4674 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1654 | LD50, mol/kg |
| Fish Toxicity | -0.7285 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 2.3448 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenols |
| Subclass | 1-hydroxy-2-unsubstituted benzenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1-hydroxy-2-unsubstituted benzenoids |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that a unsubstituted at the 2-position. |
From ClassyFire