POLY(DIPENTENE-CO-STYRENE)
General Information
| Mainterm | POLY(DIPENTENE-CO-STYRENE) |
| CAS Reg.No.(or other ID) | 64536-06-7 |
| Regnum |
175.105 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 174057 |
| IUPAC Name | 1-methyl-4-prop-1-en-2-ylcyclohexene;styrene |
| InChI | InChI=1S/C10H16.C8H8/c1-8(2)10-6-4-9(3)5-7-10;1-2-8-6-4-3-5-7-8/h4,10H,1,5-7H2,2-3H3;2-7H,1H2 |
| InChI Key | SQGKYTCDBJHLJI-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CCC(CC1)C(=C)C.C=CC1=CC=CC=C1 |
| Molecular Formula | C18H24 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 240.39 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 2 |
| Complexity | 231.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 4 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 Q A A A A A A A A A A B A A A A G A A A A A A A D Q C A G A A y 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 A A O 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 | 0.0 |
| Monoisotopic Mass | 240.188 |
| Exact Mass | 240.188 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 2 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9401 |
| Human Intestinal Absorption | HIA+ | 0.9938 |
| Caco-2 Permeability | Caco2+ | 0.7832 |
| P-glycoprotein Substrate | Substrate | 0.5245 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5084 |
| Non-inhibitor | 0.7198 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6503 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4681 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8346 |
| CYP450 2D6 Substrate | Non-substrate | 0.8248 |
| CYP450 3A4 Substrate | Non-substrate | 0.5630 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6467 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8753 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8788 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6983 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7448 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5741 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7505 |
| Non-inhibitor | 0.6567 | |
| AMES Toxicity | Non AMES toxic | 0.8052 |
| Carcinogens | Non-carcinogens | 0.7267 |
| Fish Toxicity | High FHMT | 0.9989 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9990 |
| Honey Bee Toxicity | High HBT | 0.7253 |
| Biodegradation | Not ready biodegradable | 0.5403 |
| Acute Oral Toxicity | III | 0.9190 |
| Carcinogenicity (Three-class) | Non-required | 0.4394 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -5.3919 | LogS |
| Caco-2 Permeability | 1.8212 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6142 | LD50, mol/kg |
| Fish Toxicity | -1.3040 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.8520 | pIGC50, ug/L |
From admetSAR