P,ALPHA,ALPHA-TRIMETHYLBENZYL ALCOHOL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | P,ALPHA,ALPHA-TRIMETHYLBENZYL ALCOHOL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 1197-01-9 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 14529 |
| IUPAC Name | 2-(4-methylphenyl)propan-2-ol |
| InChI | InChI=1S/C10H14O/c1-8-4-6-9(7-5-8)10(2,3)11/h4-7,11H,1-3H3 |
| InChI Key | XLPDVYGDNRIQFV-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC=C(C=C1)C(C)(C)O |
| Molecular Formula | C10H14O |
| Wikipedia | p-cymen-8-ol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 150.221 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 121.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 E S A m A A y A I A A A g C A A i B C A A A C A A A g A A A I i A A A C I g I J i K A E R C A c A A k w A E I m A e A w P A O w A A A A A A A A A C 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 | 150.104 |
| Exact Mass | 150.104 |
| XLogP3 | None |
| XLogP3-AA | 2.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| 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 | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9741 |
| Human Intestinal Absorption | HIA+ | 0.9944 |
| Caco-2 Permeability | Caco2+ | 0.8705 |
| P-glycoprotein Substrate | Non-substrate | 0.6940 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9326 |
| Non-inhibitor | 0.9609 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9058 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6307 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7810 |
| CYP450 2D6 Substrate | Non-substrate | 0.8523 |
| CYP450 3A4 Substrate | Non-substrate | 0.5739 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7535 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7894 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9354 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8974 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8496 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8521 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9691 |
| Non-inhibitor | 0.9196 | |
| AMES Toxicity | Non AMES toxic | 0.9654 |
| Carcinogens | Carcinogens | 0.5542 |
| Fish Toxicity | High FHMT | 0.5134 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6683 |
| Honey Bee Toxicity | High HBT | 0.7995 |
| Biodegradation | Not ready biodegradable | 0.8862 |
| Acute Oral Toxicity | III | 0.5173 |
| Carcinogenicity (Three-class) | Non-required | 0.6254 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1581 | LogS |
| Caco-2 Permeability | 1.7950 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5554 | LD50, mol/kg |
| Fish Toxicity | 1.7800 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0654 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenylpropanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpropanes |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenylpropane - Toluene - Tertiary alcohol - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. |
From ClassyFire