ALPHA,ALPHA-DIMETHYLPHENETHYL ALCOHOL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | ALPHA,ALPHA-DIMETHYLPHENETHYL ALCOHOL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 100-86-7 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7531 |
| IUPAC Name | 2-methyl-1-phenylpropan-2-ol |
| InChI | InChI=1S/C10H14O/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7,11H,8H2,1-2H3 |
| InChI Key | RIWRBSMFKVOJMN-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)(CC1=CC=CC=C1)O |
| Molecular Formula | C10H14O |
| Wikipedia | dimethyl benzyl carbinol |
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 | 2 |
| Complexity | 112.0 |
| 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 A I g I I C K A E R C A Y A A k w A E I i A e A w O A O 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 | 20.2 |
| Monoisotopic Mass | 150.104 |
| Exact Mass | 150.104 |
| 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+ | 0.9777 |
| Human Intestinal Absorption | HIA+ | 0.9947 |
| Caco-2 Permeability | Caco2+ | 0.8347 |
| P-glycoprotein Substrate | Non-substrate | 0.6173 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9028 |
| Non-inhibitor | 0.9632 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9173 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5960 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7974 |
| CYP450 2D6 Substrate | Non-substrate | 0.8377 |
| CYP450 3A4 Substrate | Non-substrate | 0.5995 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5343 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7350 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8681 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6715 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8298 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8931 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9579 |
| Non-inhibitor | 0.8853 | |
| AMES Toxicity | Non AMES toxic | 0.9507 |
| Carcinogens | Non-carcinogens | 0.5072 |
| Fish Toxicity | High FHMT | 0.6929 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8900 |
| Honey Bee Toxicity | High HBT | 0.7205 |
| Biodegradation | Not ready biodegradable | 0.7795 |
| Acute Oral Toxicity | III | 0.9240 |
| Carcinogenicity (Three-class) | Non-required | 0.6911 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.8161 | LogS |
| Caco-2 Permeability | 1.5508 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0384 | LD50, mol/kg |
| Fish Toxicity | 2.1295 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1489 | 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 - Tertiary alcohol - Organic oxygen compound - Hydrocarbon derivative - 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