Compound information
- Natural Products
- ZC291245
- Molecular Formula
- C13H13NO2
- Molecular Weight
- 215.094628656 g/mol
- Structure
-
- IUPAC Name
- 1-[(3,5-dimethylphenyl)methyl]pyrrole-2,5-dione
- InChI
- InChI=1S/C13H13NO2/c1-9-5-10(2)7-11(6-9)8-14-12(15)3-4-13(14)16/h3-7H,8H2,1-2H3
- InChI Key
- ZHEWWPMFETXBDJ-UHFFFAOYSA-N
- SMILES
- Cc1cc(C)cc(CN2C(=O)C=CC2=O)c1
- Source
- ZINC000226792476
Warheads
- Acrylamide
-
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 37.38 Å2 | LogP | 2.529 |
| LogS | -3.783 | LogD | 2.899 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.964 | Pgp substrate | 0.002 |
| HIA | 0.971 | F20 % | 0.497 |
| F30 % | 0.737 | Caco-2 | -4.644 |
| MDCK | -4.749 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 86.027 |
| VD | 1.046 | Fu | 0.83 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.039 | CYP1A2 substrate | 0.638 |
| CYP2A6 substrate | 0.794 | CYP2B6 substrate | 0.518 |
| CYP2C19 inhibitor | 0.827 | CYP2C19 substrate | 0.876 |
| CYP2C8 substrate | 0.698 | CYP2C9 inhibitor | 0.734 |
| CYP2C9 substrate | 0.247 | CYP2D6 inhibitor | 0.122 |
| CYP2D6 substrate | 0.239 | CYP2E1 substrate | 0.613 |
| CYP3A4 inhibitor | 0.543 | CYP3A4 substrate | 0.738 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.789 | CL | 7.601 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.798 |
| Mutagenicity | 0.356 | Rat Oral Acute Toxicity | 0.437 |
| FDAMDD | 0.44 | Skin Sensitization | 0.988 |
| Carcinogenicity | 0.061 | Eye Corrosion | 0.08 |
| Eye Irritation | 0.963 | Respiratory Toxicity | 0.024 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.082 | IGC50 | 3.782 |
| LC50FM | 4.105 | LC50DM | 4.13 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.1 | NR-AR-LBD | 0.237 |
| NR-AhR | 0.005 | NR-Aromatase | 0.193 |
| NR-ER | 0.218 | NR-ER-LBD | 0.359 |
| NR-PPAR-gamma | 0.86 | SR-ARE | 0.846 |
| SR-ATAD5 | 0.561 | SR-HSE | 0.893 |
| SR-MMP | 0.246 | SR-p53 | 0.541 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.