POLY(MALEIC ANHYDRIDE-CO-STYRENE), 2-BUTOXYETHYL ESTER, AMMONIUM SALT
General Information
| Mainterm | POLY(MALEIC ANHYDRIDE-CO-STYRENE), 2-BUTOXYETHYL ESTER, AMMONIUM SALT |
| CAS Reg.No.(or other ID) | 68890-80-2 |
| Regnum |
177.1630 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 173119 |
| IUPAC Name | azane;1-ethoxybutane;furan-2,5-dione;styrene |
| InChI | InChI=1S/C8H8.C6H14O.C4H2O3.H3N/c1-2-8-6-4-3-5-7-8;1-3-5-6-7-4-2;5-3-1-2-4(6)7-3;/h2-7H,1H2;3-6H2,1-2H3;1-2H;1H3 |
| InChI Key | SNUBLOQDUYKMCC-UHFFFAOYSA-N |
| Canonical SMILES | CCCCOCC.C=CC1=CC=CC=C1.C1=CC(=O)OC1=O.N |
| Molecular Formula | C18H27NO4 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 321.417 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 5 |
| Complexity | 225.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 6 O A A A A A A A A A A A A A A A A A A A A Q A A A A A w A A A A A A A A A A A B A A A A G g A Q A A A A D A C g m A I y C I A A B A C I A i D S C A A C A A A g A A A I i A A A A M g I J C K A M R C C M A A k g A A I q Y 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 | 53.6 |
| Monoisotopic Mass | 321.194 |
| Exact Mass | 321.194 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| 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 | 4 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9682 |
| Human Intestinal Absorption | HIA+ | 0.9899 |
| Caco-2 Permeability | Caco2+ | 0.5429 |
| P-glycoprotein Substrate | Substrate | 0.6346 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5482 |
| Non-inhibitor | 0.8712 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7480 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4575 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8483 |
| CYP450 2D6 Substrate | Non-substrate | 0.8162 |
| CYP450 3A4 Substrate | Non-substrate | 0.5657 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5668 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6899 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7966 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5105 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.7059 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7237 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6526 |
| Non-inhibitor | 0.8551 | |
| AMES Toxicity | Non AMES toxic | 0.8126 |
| Carcinogens | Non-carcinogens | 0.8878 |
| Fish Toxicity | High FHMT | 0.9994 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9998 |
| Honey Bee Toxicity | High HBT | 0.6130 |
| Biodegradation | Ready biodegradable | 0.6912 |
| Acute Oral Toxicity | III | 0.7853 |
| Carcinogenicity (Three-class) | Non-required | 0.6580 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.4402 | LogS |
| Caco-2 Permeability | 0.7647 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2566 | LD50, mol/kg |
| Fish Toxicity | -0.0987 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.2798 | pIGC50, ug/L |
From admetSAR