trivinyl cyclohexane
General Information
| Mainterm | trivinyl cyclohexane |
| CAS Reg.No.(or other ID) | 2855-27-8 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 96529 |
| IUPAC Name | 1,2,4-tris(ethenyl)cyclohexane |
| InChI | InChI=1S/C12H18/c1-4-10-7-8-11(5-2)12(6-3)9-10/h4-6,10-12H,1-3,7-9H2 |
| InChI Key | KTRQRAQRHBLCSQ-UHFFFAOYSA-N |
| Canonical SMILES | C=CC1CCC(C(C1)C=C)C=C |
| Molecular Formula | C12H18 |
| Wikipedia | 1,2,4-trivinylcyclohexane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 162.276 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 3 |
| Complexity | 179.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 w A A A A A A A A A A A A A A A A G A A A A A A A D Q C A A A A A A A A A A A C A A C B C A A A A A A A g A A A I A A A A A A g A A A I A A Q A A A A A A g A A A A A E A g M A O g A A A A A A A A A C A A A Q A A C A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 0.0 |
| Monoisotopic Mass | 162.141 |
| Exact Mass | 162.141 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 3 |
| 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+ | 0.9617 |
| Human Intestinal Absorption | HIA+ | 0.9869 |
| Caco-2 Permeability | Caco2+ | 0.7943 |
| P-glycoprotein Substrate | Non-substrate | 0.8106 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8838 |
| Non-inhibitor | 0.9402 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7825 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.3646 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8586 |
| CYP450 2D6 Substrate | Non-substrate | 0.8362 |
| CYP450 3A4 Substrate | Non-substrate | 0.7635 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7352 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9085 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9598 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8777 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9583 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6694 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7074 |
| Non-inhibitor | 0.9570 | |
| AMES Toxicity | Non AMES toxic | 0.9455 |
| Carcinogens | Non-carcinogens | 0.7043 |
| Fish Toxicity | High FHMT | 0.9869 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9541 |
| Honey Bee Toxicity | High HBT | 0.7956 |
| Biodegradation | Not ready biodegradable | 0.8630 |
| Acute Oral Toxicity | III | 0.7697 |
| Carcinogenicity (Three-class) | Warning | 0.4900 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.1553 | LogS |
| Caco-2 Permeability | 1.8960 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4748 | LD50, mol/kg |
| Fish Toxicity | -0.2639 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0992 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Hydrocarbons |
| Class | Unsaturated hydrocarbons |
| Subclass | Olefins |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Cyclic olefins |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Cyclic olefin - Unsaturated aliphatic hydrocarbon - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as cyclic olefins. These are olefins that contain at least one ring in their structure. |
From ClassyFire