VINYL ACETATE-CROTONIC ACID COPOLYMER
General Information
| Mainterm | VINYL ACETATE-CROTONIC ACID COPOLYMER |
| CAS Reg.No.(or other ID) | 25609-89-6 |
| Regnum |
175.105 176.170 176.180 175.350 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6440878 |
| IUPAC Name | (E)-but-2-enoic acid;ethenyl acetate |
| InChI | InChI=1S/2C4H6O2/c1-3-6-4(2)5;1-2-3-4(5)6/h3H,1H2,2H3;2-3H,1H3,(H,5,6)/b;3-2+ |
| InChI Key | VSKCCZIUZNTICH-ZPYUXNTASA-N |
| Canonical SMILES | CC=CC(=O)O.CC(=O)OC=C |
| Molecular Formula | C8H12O4 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 172.18 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Complexity | 140.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w 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 A A A A A A A A A A A A A G g A A C A A A C A C g g A I C C A A A B g C I A C D S C A A A C A A A A A A I C A A A A E A A B A A A A Q A A E A A A A A A A E Y 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 A A A A A A = = |
| Topological Polar Surface Area | 63.6 |
| Monoisotopic Mass | 172.074 |
| Exact Mass | 172.074 |
| 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 | 1 |
| 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+ | 0.9497 |
| Human Intestinal Absorption | HIA+ | 0.8195 |
| Caco-2 Permeability | Caco2- | 0.5330 |
| P-glycoprotein Substrate | Non-substrate | 0.7631 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9145 |
| Non-inhibitor | 0.9278 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9539 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7986 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8209 |
| CYP450 2D6 Substrate | Non-substrate | 0.9331 |
| CYP450 3A4 Substrate | Non-substrate | 0.7219 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9631 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9328 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9539 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9461 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7779 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9817 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9835 |
| Non-inhibitor | 0.9855 | |
| AMES Toxicity | Non AMES toxic | 0.8617 |
| Carcinogens | Carcinogens | 0.6019 |
| Fish Toxicity | High FHMT | 0.9641 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6939 |
| Honey Bee Toxicity | High HBT | 0.8164 |
| Biodegradation | Ready biodegradable | 0.6770 |
| Acute Oral Toxicity | I | 0.4646 |
| Carcinogenicity (Three-class) | Non-required | 0.7745 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.6782 | LogS |
| Caco-2 Permeability | 0.5511 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2190 | LD50, mol/kg |
| Fish Toxicity | 0.3399 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2303 | pIGC50, ug/L |
From admetSAR