ISOBUTYLENE-ISOPRENE-DIVINYLBENZENE COPOLYMER
General Information
| Mainterm | ISOBUTYLENE-ISOPRENE-DIVINYLBENZENE COPOLYMER |
| CAS Reg.No.(or other ID) | 9060-33-7 |
| Regnum |
175.300 176.180 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 165774 |
| IUPAC Name | 1,2-bis(ethenyl)benzene;2-methylbuta-1,3-diene;2-methylprop-1-ene |
| InChI | InChI=1S/C10H10.C5H8.C4H8/c1-3-9-7-5-6-8-10(9)4-2;1-4-5(2)3;1-4(2)3/h3-8H,1-2H2;4H,1-2H2,3H3;1H2,2-3H3 |
| InChI Key | DBOFPRDNHUMHGD-UHFFFAOYSA-N |
| Canonical SMILES | CC(=C)C.CC(=C)C=C.C=CC1=CC=CC=C1C=C |
| Molecular Formula | C19H26 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 254.417 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 3 |
| Complexity | 182.0 |
| 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 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 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 I A O g A A A A A A Q A A A A A A A A A C A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 0.0 |
| Monoisotopic Mass | 254.203 |
| Exact Mass | 254.203 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| 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 | 3 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9197 |
| Human Intestinal Absorption | HIA+ | 0.9931 |
| Caco-2 Permeability | Caco2+ | 0.8066 |
| P-glycoprotein Substrate | Non-substrate | 0.6584 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6433 |
| Non-inhibitor | 0.9767 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8584 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5163 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8402 |
| CYP450 2D6 Substrate | Non-substrate | 0.7917 |
| CYP450 3A4 Substrate | Non-substrate | 0.5763 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5222 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7747 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8701 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5894 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8248 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7278 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9191 |
| Non-inhibitor | 0.9276 | |
| AMES Toxicity | Non AMES toxic | 0.8855 |
| Carcinogens | Non-carcinogens | 0.5168 |
| Fish Toxicity | High FHMT | 0.9871 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9806 |
| Honey Bee Toxicity | High HBT | 0.8207 |
| Biodegradation | Not ready biodegradable | 0.7901 |
| Acute Oral Toxicity | III | 0.7908 |
| Carcinogenicity (Three-class) | Warning | 0.4768 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.7440 | LogS |
| Caco-2 Permeability | 2.1647 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7068 | LD50, mol/kg |
| Fish Toxicity | -0.2441 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9628 | pIGC50, ug/L |
From admetSAR