Compound information
- Natural Products
- ZC88821
- Molecular Formula
- C12H9NO4
- Molecular Weight
- 231.053157768 g/mol
- Structure
-
- IUPAC Name
- 4-[(2,5-dioxopyrrol-1-yl)methyl]benzoic acid
- InChI
- InChI=1S/C12H9NO4/c14-10-5-6-11(15)13(10)7-8-1-3-9(4-2-8)12(16)17/h1-6H,7H2,(H,16,17)
- InChI Key
- NJPOEIOWYQCHTH-UHFFFAOYSA-N
- SMILES
- O=C(O)c1ccc(CN2C(=O)C=CC2=O)cc1
- Source
- ZINC000000020201
Warheads
- Acrylamide
-
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 74.68 Å2 | LogP | 1.776 |
| LogS | -2.816 | LogD | -0.022 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.003 | Pgp substrate | 0.003 |
| HIA | 0.967 | F20 % | 0.982 |
| F30 % | 0.38 | Caco-2 | -5.322 |
| MDCK | -4.838 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.985 | PPB | 75.603 |
| VD | 0.446 | Fu | 0.837 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.136 | CYP1A2 substrate | 0.574 |
| CYP2A6 substrate | 0.438 | CYP2B6 substrate | 0.543 |
| CYP2C19 inhibitor | 0.045 | CYP2C19 substrate | 0.587 |
| CYP2C8 substrate | 0.604 | CYP2C9 inhibitor | 0.025 |
| CYP2C9 substrate | 0.925 | CYP2D6 inhibitor | 0.009 |
| CYP2D6 substrate | 0.185 | CYP2E1 substrate | 0.414 |
| CYP3A4 inhibitor | 0.019 | CYP3A4 substrate | 0.266 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.821 | CL | 1.297 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.13 | Hepatotoxicity | 0.281 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.058 |
| FDAMDD | 0.039 | Skin Sensitization | 0.977 |
| Carcinogenicity | 0.116 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.885 | Respiratory Toxicity | 0.006 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.417 | IGC50 | 2.011 |
| LC50FM | 1.956 | LC50DM | 4.028 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.217 | NR-AR-LBD | 0.319 |
| NR-AhR | 0.042 | NR-Aromatase | 0.074 |
| NR-ER | 0.282 | NR-ER-LBD | 0.493 |
| NR-PPAR-gamma | 0.853 | SR-ARE | 0.819 |
| SR-ATAD5 | 0.59 | SR-HSE | 0.846 |
| SR-MMP | 0.027 | SR-p53 | 0.291 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.