STYRENE-BUTADIENE-VINYLIDENE CHLORIDE COPOLYMER
General Information
| Mainterm | STYRENE-BUTADIENE-VINYLIDENE CHLORIDE COPOLYMER |
| CAS Reg.No.(or other ID) | 31669-55-3 |
| Regnum |
176.170 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 169342 |
| IUPAC Name | buta-1,3-diene;1,1-dichloroethene;styrene |
| InChI | InChI=1S/C8H8.C4H6.C2H2Cl2/c1-2-8-6-4-3-5-7-8;1-3-4-2;1-2(3)4/h2-7H,1H2;3-4H,1-2H2;1H2 |
| InChI Key | NULPNBOHNGRVJF-UHFFFAOYSA-N |
| Canonical SMILES | C=CC=C.C=CC1=CC=CC=C1.C=C(Cl)Cl |
| Molecular Formula | C14H16Cl2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 255.182 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 2 |
| Complexity | 116.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w A A 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 w A A A A A A A A A A A B A A A A G A I A A A A A D A K A G I 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 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 | 254.063 |
| Exact Mass | 254.063 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| 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+ | 0.9586 |
| Human Intestinal Absorption | HIA+ | 0.9957 |
| Caco-2 Permeability | Caco2+ | 0.7893 |
| P-glycoprotein Substrate | Non-substrate | 0.8270 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9385 |
| Non-inhibitor | 0.9888 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8439 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4402 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8381 |
| CYP450 2D6 Substrate | Non-substrate | 0.9179 |
| CYP450 3A4 Substrate | Non-substrate | 0.7058 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5831 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7325 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9110 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5263 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5874 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5559 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9190 |
| Non-inhibitor | 0.9530 | |
| AMES Toxicity | Non AMES toxic | 0.5324 |
| Carcinogens | Carcinogens | 0.5488 |
| Fish Toxicity | High FHMT | 0.9887 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9992 |
| Honey Bee Toxicity | High HBT | 0.8380 |
| Biodegradation | Not ready biodegradable | 0.9030 |
| Acute Oral Toxicity | III | 0.7197 |
| Carcinogenicity (Three-class) | Non-required | 0.6527 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.8104 | LogS |
| Caco-2 Permeability | 2.0171 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8342 | LD50, mol/kg |
| Fish Toxicity | 0.3944 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0064 | pIGC50, ug/L |
From admetSAR