Compound information
- Natural Products
- ZC285980
- Molecular Formula
- C12H11NO2
- Molecular Weight
- 201.078978592 g/mol
- Structure
-
- IUPAC Name
- 1-(p-tolylmethyl)pyrrole-2,5-dione
- InChI
- InChI=1S/C12H11NO2/c1-9-2-4-10(5-3-9)8-13-11(14)6-7-12(13)15/h2-7H,8H2,1H3
- InChI Key
- PKRXXDLNTFLPRG-UHFFFAOYSA-N
- SMILES
- Cc1ccc(CN2C(=O)C=CC2=O)cc1
- Source
- ZINC000000104135
Warheads
- Acrylamide
-
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | 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 | 2.064 |
| LogS | -3.232 | LogD | 2.201 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.134 | Pgp substrate | 0.016 |
| HIA | 0.963 | F20 % | 0.991 |
| F30 % | 0.846 | Caco-2 | -4.617 |
| MDCK | -4.514 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.995 | PPB | 83.252 |
| VD | 0.726 | Fu | 0.854 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.991 | CYP1A2 substrate | 0.707 |
| CYP2A6 substrate | 0.529 | CYP2B6 substrate | 0.615 |
| CYP2C19 inhibitor | 0.252 | CYP2C19 substrate | 0.822 |
| CYP2C8 substrate | 0.841 | CYP2C9 inhibitor | 0.54 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.039 |
| CYP2D6 substrate | 0.805 | CYP2E1 substrate | 0.601 |
| CYP3A4 inhibitor | 0.112 | CYP3A4 substrate | 0.778 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.57 | CL | 7.186 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.135 |
| Mutagenicity | 0.057 | Rat Oral Acute Toxicity | 0.447 |
| FDAMDD | 0.182 | Skin Sensitization | 0.98 |
| Carcinogenicity | 0.275 | Eye Corrosion | 0.011 |
| Eye Irritation | 0.946 | Respiratory Toxicity | 0.009 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.64 | IGC50 | 3.588 |
| LC50FM | 3.812 | LC50DM | 3.65 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.103 | NR-AR-LBD | 0.232 |
| NR-AhR | 0.012 | NR-Aromatase | 0.198 |
| NR-ER | 0.284 | NR-ER-LBD | 0.44 |
| NR-PPAR-gamma | 0.857 | SR-ARE | 0.888 |
| SR-ATAD5 | 0.59 | SR-HSE | 0.895 |
| SR-MMP | 0.313 | SR-p53 | 0.657 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.