Compound information
- Natural Products
- ZC400296
- Molecular Formula
- C12H11NO3
- Molecular Weight
- 217.073893212 g/mol
- Structure
-
- IUPAC Name
- 1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
- InChI
- InChI=1S/C12H11NO3/c1-16-10-4-2-9(3-5-10)8-13-11(14)6-7-12(13)15/h2-7H,8H2,1H3
- InChI Key
- JDVPTEHVKDQQAO-UHFFFAOYSA-N
- SMILES
- COc1ccc(CN2C(=O)C=CC2=O)cc1
- Source
- ZINC000000104048
Warheads
- Acrylamide
-
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 46.61 Å2 | LogP | 1.583 |
| LogS | -3.058 | LogD | 1.751 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.084 | Pgp substrate | 0.003 |
| HIA | 0.96 | F20 % | 0.978 |
| F30 % | 0.487 | Caco-2 | -4.641 |
| MDCK | -4.561 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.982 | PPB | 79.082 |
| VD | 0.767 | Fu | 0.866 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.989 | CYP1A2 substrate | 0.667 |
| CYP2A6 substrate | 0.549 | CYP2B6 substrate | 0.656 |
| CYP2C19 inhibitor | 0.203 | CYP2C19 substrate | 0.807 |
| CYP2C8 substrate | 0.759 | CYP2C9 inhibitor | 0.594 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.064 |
| CYP2D6 substrate | 0.733 | CYP2E1 substrate | 0.607 |
| CYP3A4 inhibitor | 0.178 | CYP3A4 substrate | 0.697 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.673 | CL | 9.226 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.058 |
| Mutagenicity | 0.062 | Rat Oral Acute Toxicity | 0.218 |
| FDAMDD | 0.228 | Skin Sensitization | 0.981 |
| Carcinogenicity | 0.389 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.91 | Respiratory Toxicity | 0.049 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.499 | IGC50 | 3.553 |
| LC50FM | 3.766 | LC50DM | 3.242 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.141 | NR-AR-LBD | 0.28 |
| NR-AhR | 0.018 | NR-Aromatase | 0.174 |
| NR-ER | 0.461 | NR-ER-LBD | 0.448 |
| NR-PPAR-gamma | 0.852 | SR-ARE | 0.841 |
| SR-ATAD5 | 0.641 | SR-HSE | 0.878 |
| SR-MMP | 0.244 | SR-p53 | 0.767 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.