CYCLOHEXYLPHENOL, P-
General Information
| Mainterm | CYCLOHEXYLPHENOL, P- |
| CAS Reg.No.(or other ID) | 1131-60-8 |
| Regnum |
175.300 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 14327 |
| IUPAC Name | 4-cyclohexylphenol |
| InChI | InChI=1S/C12H16O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10,13H,1-5H2 |
| InChI Key | OAHMVZYHIJQTQC-UHFFFAOYSA-N |
| Canonical SMILES | C1CCC(CC1)C2=CC=C(C=C2)O |
| Molecular Formula | C12H16O |
| Wikipedia | 4-cyclohexylphenol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 176.259 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 141.0 |
| 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 Y A A A A A A A A A A B A A A A G g A A C A A A D Q S A m A A w 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 P A O o 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 | 176.12 |
| Exact Mass | 176.12 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.8908 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8337 |
| P-glycoprotein Substrate | Non-substrate | 0.7202 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9393 |
| Non-inhibitor | 0.8149 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7606 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7893 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7546 |
| CYP450 2D6 Substrate | Non-substrate | 0.8809 |
| CYP450 3A4 Substrate | Non-substrate | 0.6639 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5475 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6060 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9644 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7199 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8884 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5080 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6934 |
| Non-inhibitor | 0.7907 | |
| AMES Toxicity | Non AMES toxic | 0.8470 |
| Carcinogens | Non-carcinogens | 0.8239 |
| Fish Toxicity | High FHMT | 0.9867 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9824 |
| Honey Bee Toxicity | High HBT | 0.7507 |
| Biodegradation | Not ready biodegradable | 0.8625 |
| Acute Oral Toxicity | III | 0.8482 |
| Carcinogenicity (Three-class) | Non-required | 0.5089 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.5529 | LogS |
| Caco-2 Permeability | 1.5809 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6294 | LD50, mol/kg |
| Fish Toxicity | 0.6616 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.6851 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Cyclohexylphenols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Cyclohexylphenols |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Cyclohexylphenol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as cyclohexylphenols. These are compounds containing a cyclohexane lined to a phenol group. |
From ClassyFire