POLY(ACRYLIC ACID-CO-DIBUTYL MALEATE-CO-VINYL ACETATE)
General Information
| Mainterm | POLY(ACRYLIC ACID-CO-DIBUTYL MALEATE-CO-VINYL ACETATE) |
| CAS Reg.No.(or other ID) | 29861-55-0 |
| Regnum |
175.105 175.300 176.170 176.180 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6441523 |
| IUPAC Name | dibutyl (Z)-but-2-enedioate;ethenyl acetate;prop-2-enoic acid |
| InChI | InChI=1S/C12H20O4.C4H6O2.C3H4O2/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2;1-3-6-4(2)5;1-2-3(4)5/h7-8H,3-6,9-10H2,1-2H3;3H,1H2,2H3;2H,1H2,(H,4,5)/b8-7-;; |
| InChI Key | TUGNOKLTYVQICN-OTMFCZTRSA-N |
| Canonical SMILES | CCCCOC(=O)C=CC(=O)OCCCC.CC(=O)OC=C.C=CC(=O)O |
| Molecular Formula | C19H30O8 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 386.441 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 13 |
| Complexity | 331.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 4 P 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 I A A C E A A E A A A A M 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 | 116.0 |
| Monoisotopic Mass | 386.194 |
| Exact Mass | 386.194 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| 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 | 3 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9179 |
| Human Intestinal Absorption | HIA+ | 0.8151 |
| Caco-2 Permeability | Caco2+ | 0.6208 |
| P-glycoprotein Substrate | Non-substrate | 0.5878 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8117 |
| Non-inhibitor | 0.8686 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9149 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6983 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8400 |
| CYP450 2D6 Substrate | Non-substrate | 0.8899 |
| CYP450 3A4 Substrate | Non-substrate | 0.6117 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8303 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8883 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9301 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8620 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7114 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9497 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9518 |
| Non-inhibitor | 0.9592 | |
| AMES Toxicity | Non AMES toxic | 0.8882 |
| Carcinogens | Carcinogens | 0.5140 |
| Fish Toxicity | High FHMT | 0.9769 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9920 |
| Honey Bee Toxicity | High HBT | 0.7638 |
| Biodegradation | Ready biodegradable | 0.7615 |
| Acute Oral Toxicity | III | 0.5994 |
| Carcinogenicity (Three-class) | Non-required | 0.6826 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0260 | LogS |
| Caco-2 Permeability | 0.8408 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8796 | LD50, mol/kg |
| Fish Toxicity | 0.2325 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.4222 | pIGC50, ug/L |
From admetSAR