Compound information
- Natural Products
- ZC279750
- Molecular Formula
- C13H13NO4
- Molecular Weight
- 247.084457896 g/mol
- Structure
-
- IUPAC Name
- 1-[(3,4-dimethoxyphenyl)methyl]pyrrole-2,5-dione
- InChI
- InChI=1S/C13H13NO4/c1-17-10-4-3-9(7-11(10)18-2)8-14-12(15)5-6-13(14)16/h3-7H,8H2,1-2H3
- InChI Key
- GDFMFLIYTSNOLD-UHFFFAOYSA-N
- SMILES
- COc1ccc(CN2C(=O)C=CC2=O)cc1OC
- Source
- ZINC000035149372
Warheads
- Acrylamide
-
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 55.84 Å2 | LogP | 1.241 |
| LogS | -2.967 | LogD | 1.684 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.093 | Pgp substrate | 0.005 |
| HIA | 0.96 | F20 % | 0.979 |
| F30 % | 0.701 | Caco-2 | -4.628 |
| MDCK | -4.587 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.979 | PPB | 82.657 |
| VD | 0.683 | Fu | 0.794 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.907 | CYP1A2 substrate | 0.667 |
| CYP2A6 substrate | 0.57 | CYP2B6 substrate | 0.614 |
| CYP2C19 inhibitor | 0.196 | CYP2C19 substrate | 0.773 |
| CYP2C8 substrate | 0.74 | CYP2C9 inhibitor | 0.38 |
| CYP2C9 substrate | 0.993 | CYP2D6 inhibitor | 0.031 |
| CYP2D6 substrate | 0.701 | CYP2E1 substrate | 0.861 |
| CYP3A4 inhibitor | 0.391 | CYP3A4 substrate | 0.964 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.864 | CL | 8.424 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.008 | Hepatotoxicity | 0.07 |
| Mutagenicity | 0.044 | Rat Oral Acute Toxicity | 0.234 |
| FDAMDD | 0.155 | Skin Sensitization | 0.931 |
| Carcinogenicity | 0.204 | Eye Corrosion | 0.009 |
| Eye Irritation | 0.704 | Respiratory Toxicity | 0.072 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.64 | IGC50 | 3.668 |
| LC50FM | 3.35 | LC50DM | 3.212 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.199 | NR-AR-LBD | 0.348 |
| NR-AhR | 0.02 | NR-Aromatase | 0.383 |
| NR-ER | 0.261 | NR-ER-LBD | 0.382 |
| NR-PPAR-gamma | 0.789 | SR-ARE | 0.722 |
| SR-ATAD5 | 0.63 | SR-HSE | 0.841 |
| SR-MMP | 0.359 | SR-p53 | 0.763 |
Similar covalent drugs
No similar covalent drugs found for this compound.