TRIVINYLBENZENE
General Information
| Mainterm | TRIVINYLBENZENE |
| CAS Reg.No.(or other ID) | 1322-23-2 |
| Regnum |
177.1010 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 192860 |
| IUPAC Name | 1,2,3-tris(ethenyl)benzene |
| InChI | InChI=1S/C12H12/c1-4-10-8-7-9-11(5-2)12(10)6-3/h4-9H,1-3H2 |
| InChI Key | WVAFEFUPWRPQSY-UHFFFAOYSA-N |
| Canonical SMILES | C=CC1=C(C(=CC=C1)C=C)C=C |
| Molecular Formula | C12H12 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 156.228 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 3 |
| Complexity | 163.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 B A A A A G A A A A A A A D A C A G A A w A I A A A A 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 I A A g g A A I i A c A g M A O g A A C A A A Q A A A 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 | 156.094 |
| Exact Mass | 156.094 |
| XLogP3 | None |
| XLogP3-AA | 4.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9792 |
| Human Intestinal Absorption | HIA+ | 0.9914 |
| Caco-2 Permeability | Caco2+ | 0.8874 |
| P-glycoprotein Substrate | Non-substrate | 0.8041 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8931 |
| Non-inhibitor | 0.9886 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8507 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4120 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8266 |
| CYP450 2D6 Substrate | Non-substrate | 0.8829 |
| CYP450 3A4 Substrate | Non-substrate | 0.7897 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5086 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8173 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9332 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6386 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9455 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5437 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9216 |
| Non-inhibitor | 0.9672 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.6174 |
| Fish Toxicity | High FHMT | 0.9829 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9894 |
| Honey Bee Toxicity | High HBT | 0.7480 |
| Biodegradation | Not ready biodegradable | 0.7617 |
| Acute Oral Toxicity | III | 0.7943 |
| Carcinogenicity (Three-class) | Non-required | 0.4769 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.8595 | LogS |
| Caco-2 Permeability | 2.1854 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8886 | LD50, mol/kg |
| Fish Toxicity | 0.1755 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1393 | pIGC50, ug/L |
From admetSAR