Compound information
- Natural Products
- ZC88105
- Molecular Formula
- C13H11NO4
- Molecular Weight
- 245.068807832 g/mol
- Structure
-
- IUPAC Name
- methyl 4-[(2,5-dioxopyrrol-1-yl)methyl]benzoate
- InChI
- InChI=1S/C13H11NO4/c1-18-13(17)10-4-2-9(3-5-10)8-14-11(15)6-7-12(14)16/h2-7H,8H2,1H3
- InChI Key
- QGOCXKKNLNOTKO-UHFFFAOYSA-N
- SMILES
- COC(=O)c1ccc(CN2C(=O)C=CC2=O)cc1
- Source
- ZINC000000115318
Warheads
- Acrylamide
-
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 63.68 Å2 | LogP | 1.884 |
| LogS | -3.637 | LogD | 2.126 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.075 | Pgp substrate | 0.003 |
| HIA | 0.962 | F20 % | 0.829 |
| F30 % | 0.206 | Caco-2 | -4.801 |
| MDCK | -4.381 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.968 | PPB | 78.131 |
| VD | 1.039 | Fu | 0.892 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.555 |
| CYP2A6 substrate | 0.489 | CYP2B6 substrate | 0.621 |
| CYP2C19 inhibitor | 0.313 | CYP2C19 substrate | 0.734 |
| CYP2C8 substrate | 0.654 | CYP2C9 inhibitor | 0.705 |
| CYP2C9 substrate | 0.926 | CYP2D6 inhibitor | 0.185 |
| CYP2D6 substrate | 0.418 | CYP2E1 substrate | 0.289 |
| CYP3A4 inhibitor | 0.101 | CYP3A4 substrate | 0.528 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.758 | CL | 7.473 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.014 |
| Mutagenicity | 0.019 | Rat Oral Acute Toxicity | 0.046 |
| FDAMDD | 0.157 | Skin Sensitization | 0.917 |
| Carcinogenicity | 0.036 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.824 | Respiratory Toxicity | 0.003 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.436 | IGC50 | 3.37 |
| LC50FM | 3.894 | LC50DM | 3.564 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.16 | NR-AR-LBD | 0.376 |
| NR-AhR | 0.035 | NR-Aromatase | 0.101 |
| NR-ER | 0.514 | NR-ER-LBD | 0.559 |
| NR-PPAR-gamma | 0.854 | SR-ARE | 0.67 |
| SR-ATAD5 | 0.683 | SR-HSE | 0.87 |
| SR-MMP | 0.182 | SR-p53 | 0.727 |
Similar covalent drugs
No similar covalent drugs found for this compound.