p-Anisyl alcohol
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | p-Anisyl alcohol |
| CAS number | 105-13-5 |
| COE number | 66 |
| JECFA number | 871 |
| Flavouring type | substances |
| FL No. | 02.128 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7738 |
| IUPAC Name | (4-methoxyphenyl)methanol |
| InChI | InChI=1S/C8H10O2/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3 |
| InChI Key | MSHFRERJPWKJFX-UHFFFAOYSA-N |
| Canonical SMILES | COC1=CC=C(C=C1)CO |
| Molecular Formula | C8H10O2 |
| Wikipedia | anisyl alcohol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 138.166 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 85.3 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w M 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 g m A I y B o A A B g C A A i B C A A A C C A A g I A A I i A A G C I g M N i K E M R q A c C A k w B E I u A e A 4 C w 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 | 29.5 |
| Monoisotopic Mass | 138.068 |
| Exact Mass | 138.068 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.8440 |
| Human Intestinal Absorption | HIA+ | 0.9936 |
| Caco-2 Permeability | Caco2+ | 0.8674 |
| P-glycoprotein Substrate | Non-substrate | 0.7467 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9154 |
| Non-inhibitor | 0.7389 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7634 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8470 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7507 |
| CYP450 2D6 Substrate | Non-substrate | 0.8111 |
| CYP450 3A4 Substrate | Non-substrate | 0.6817 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5747 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9838 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9701 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7348 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9236 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8309 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7781 |
| Non-inhibitor | 0.9379 | |
| AMES Toxicity | Non AMES toxic | 0.9493 |
| Carcinogens | Non-carcinogens | 0.7720 |
| Fish Toxicity | Low FHMT | 0.7838 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5117 |
| Honey Bee Toxicity | High HBT | 0.8259 |
| Biodegradation | Ready biodegradable | 0.9127 |
| Acute Oral Toxicity | III | 0.8205 |
| Carcinogenicity (Three-class) | Non-required | 0.6358 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.2231 | LogS |
| Caco-2 Permeability | 1.4436 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9839 | LD50, mol/kg |
| Fish Toxicity | 2.0903 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.8635 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzyl alcohols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzyl alcohols |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenoxy compound - Methoxybenzene - Phenol ether - Benzyl alcohol - Anisole - Alkyl aryl ether - Ether - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure. |
From ClassyFire