O-VINYLANISOLE
General Information
| Mainterm | O-VINYLANISOLE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 612-15-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61153 |
| IUPAC Name | 1-ethenyl-2-methoxybenzene |
| InChI | InChI=1S/C9H10O/c1-3-8-6-4-5-7-9(8)10-2/h3-7H,1H2,2H3 |
| InChI Key | SFBTTWXNCQVIEC-UHFFFAOYSA-N |
| Canonical SMILES | COC1=CC=CC=C1C=C |
| Molecular Formula | C9H10O |
| Wikipedia | 2-vinylanisole |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 134.178 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 109.0 |
| 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 A A A A D A S A m A I y B o A A B A 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 J i K E M R q A M C A k w B E I q A e A w C A O A A A A A A A I A A A A A A A A A B A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 9.2 |
| Monoisotopic Mass | 134.073 |
| Exact Mass | 134.073 |
| 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+ | 0.9524 |
| Human Intestinal Absorption | HIA+ | 0.9963 |
| Caco-2 Permeability | Caco2+ | 0.8846 |
| P-glycoprotein Substrate | Non-substrate | 0.7003 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7649 |
| Non-inhibitor | 0.9606 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8204 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7360 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7708 |
| CYP450 2D6 Substrate | Non-substrate | 0.7430 |
| CYP450 3A4 Substrate | Non-substrate | 0.6213 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8088 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8414 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9306 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5000 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8855 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5995 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7619 |
| Non-inhibitor | 0.9411 | |
| AMES Toxicity | Non AMES toxic | 0.8482 |
| Carcinogens | Non-carcinogens | 0.8273 |
| Fish Toxicity | High FHMT | 0.9777 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9699 |
| Honey Bee Toxicity | High HBT | 0.8626 |
| Biodegradation | Not ready biodegradable | 0.5586 |
| Acute Oral Toxicity | III | 0.8650 |
| Carcinogenicity (Three-class) | Warning | 0.4768 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2371 | LogS |
| Caco-2 Permeability | 1.7442 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0856 | LD50, mol/kg |
| Fish Toxicity | 0.9712 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5783 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenol ethers |
| Subclass | Anisoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Anisoles |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenoxy compound - Methoxybenzene - Styrene - Anisole - Alkyl aryl ether - Monocyclic benzene moiety - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. |
From ClassyFire