3a, 4, 5, 7a-tetrahydro-7-methyl-5- (tetrahydro-2,5-dioxo-3-furanyl -1,3-isobenzofurandione
General Information
| Mainterm | 3a, 4, 5, 7a-tetrahydro-7-methyl-5- (tetrahydro-2,5-dioxo-3-furanyl -1,3-isobenzofurandione |
| CAS Reg.No.(or other ID) | 73003-90-4 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 175380 |
| IUPAC Name | 5-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione |
| InChI | InChI=1S/C13H12O6/c1-5-2-6(7-4-9(14)18-11(7)15)3-8-10(5)13(17)19-12(8)16/h2,6-8,10H,3-4H2,1H3 |
| InChI Key | DGQOZCNCJKEVOA-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC(CC2C1C(=O)OC2=O)C3CC(=O)OC3=O |
| Molecular Formula | C13H12O6 |
| Wikipedia | 5-(2,5-dioxotetrahydrofuryl)-3-methyl-3-cyclohexene-1,2-dicarboxylic anhydride |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 264.233 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 1 |
| Complexity | 531.0 |
| 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 S J A A A A g A A A A A A A A A E A A A A A A G g A A A A A A D Q C A g A A C C A A A B A C I A i D S C A A A A A A g A A A A C A E A A A g A A B I A A Q A C A A A E w A A I A A O L y P C O g 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 | 86.7 |
| Monoisotopic Mass | 264.063 |
| Exact Mass | 264.063 |
| XLogP3 | None |
| XLogP3-AA | -0.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9006 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.5324 |
| P-glycoprotein Substrate | Non-substrate | 0.6146 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6014 |
| Non-inhibitor | 0.9577 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9075 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6935 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8362 |
| CYP450 2D6 Substrate | Non-substrate | 0.8786 |
| CYP450 3A4 Substrate | Non-substrate | 0.5895 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6765 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7772 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9571 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8164 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8185 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7881 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9128 |
| Non-inhibitor | 0.9512 | |
| AMES Toxicity | Non AMES toxic | 0.8081 |
| Carcinogens | Non-carcinogens | 0.9202 |
| Fish Toxicity | High FHMT | 0.9791 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5306 |
| Honey Bee Toxicity | High HBT | 0.8060 |
| Biodegradation | Not ready biodegradable | 0.9208 |
| Acute Oral Toxicity | III | 0.6777 |
| Carcinogenicity (Three-class) | Non-required | 0.4366 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.4563 | LogS |
| Caco-2 Permeability | 0.6845 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3225 | LD50, mol/kg |
| Fish Toxicity | 0.2211 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2183 | pIGC50, ug/L |
From admetSAR