PHENYL DIMETHICONE
General Information
| Mainterm | PHENYL DIMETHICONE |
| CAS Reg.No.(or other ID) | 9005-12-3 |
| Regnum |
175.300 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 3032548 |
| IUPAC Name | methyl-oxo-phenylsilane |
| InChI | InChI=1S/C7H8OSi/c1-9(8)7-5-3-2-4-6-7/h2-6H,1H3 |
| InChI Key | IXKNJYSAWNJQQY-UHFFFAOYSA-N |
| Canonical SMILES | C[Si](=O)C1=CC=CC=C1 |
| Molecular Formula | C7H8OSi |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 136.225 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 106.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g I A g 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 B A A A E A A C A C A M A B y A I A A A A G A A C 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 I A A g g A A I i A c 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 A A A A A = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 136.034 |
| Exact Mass | 136.034 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9762 |
| Human Intestinal Absorption | HIA+ | 0.9932 |
| Caco-2 Permeability | Caco2+ | 0.8080 |
| P-glycoprotein Substrate | Non-substrate | 0.8093 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9726 |
| Non-inhibitor | 0.9955 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8530 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4963 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8028 |
| CYP450 2D6 Substrate | Non-substrate | 0.9069 |
| CYP450 3A4 Substrate | Non-substrate | 0.7370 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6639 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9261 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9426 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9116 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9775 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8674 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8465 |
| Non-inhibitor | 0.9704 | |
| AMES Toxicity | Non AMES toxic | 0.9388 |
| Carcinogens | Non-carcinogens | 0.5287 |
| Fish Toxicity | Low FHMT | 0.5220 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9654 |
| Honey Bee Toxicity | High HBT | 0.6646 |
| Biodegradation | Not ready biodegradable | 0.6370 |
| Acute Oral Toxicity | III | 0.4662 |
| Carcinogenicity (Three-class) | Non-required | 0.4938 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.8189 | LogS |
| Caco-2 Permeability | 1.7603 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2174 | LD50, mol/kg |
| Fish Toxicity | 2.4724 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6273 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzene and substituted derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Monocyclic benzene moiety - Organic metalloid salt - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosilicon compound - Organic metalloid moeity - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
From ClassyFire