Compound information
- Natural Products
- ZC618108
- Molecular Formula
- C15H15NO4
- Molecular Weight
- 273.10010796 g/mol
- Structure
-
- IUPAC Name
- propyl 4-[(2,5-dioxopyrrol-1-yl)methyl]benzoate
- InChI
- InChI=1S/C15H15NO4/c1-2-9-20-15(19)12-5-3-11(4-6-12)10-16-13(17)7-8-14(16)18/h3-8H,2,9-10H2,1H3
- InChI Key
- ZIUWUUVPTQGHCG-UHFFFAOYSA-N
- SMILES
- CCCOC(=O)c1ccc(CN2C(=O)C=CC2=O)cc1
- Source
- ZINC000001907220
Warheads
- Acrylamide
-
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 63.68 Å2 | LogP | 2.766 |
| LogS | -4.258 | LogD | 2.803 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.206 | Pgp substrate | 0.004 |
| HIA | 0.96 | F20 % | 0.001 |
| F30 % | 0.002 | Caco-2 | -4.826 |
| MDCK | -4.484 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.919 | PPB | 84.979 |
| VD | 1.083 | Fu | 1.119 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.961 | CYP1A2 substrate | 0.672 |
| CYP2A6 substrate | 0.551 | CYP2B6 substrate | 0.622 |
| CYP2C19 inhibitor | 0.508 | CYP2C19 substrate | 0.815 |
| CYP2C8 substrate | 0.683 | CYP2C9 inhibitor | 0.954 |
| CYP2C9 substrate | 0.995 | CYP2D6 inhibitor | 0.098 |
| CYP2D6 substrate | 0.402 | CYP2E1 substrate | 0.31 |
| CYP3A4 inhibitor | 0.096 | CYP3A4 substrate | 0.914 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.631 | CL | 7.758 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.061 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.015 |
| FDAMDD | 0.119 | Skin Sensitization | 0.89 |
| Carcinogenicity | 0.151 | Eye Corrosion | 0.0 |
| Eye Irritation | 0.697 | Respiratory Toxicity | 0.001 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.481 | IGC50 | 3.759 |
| LC50FM | 4.817 | LC50DM | 4.096 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.146 | NR-AR-LBD | 0.334 |
| NR-AhR | 0.089 | NR-Aromatase | 0.121 |
| NR-ER | 0.539 | NR-ER-LBD | 0.588 |
| NR-PPAR-gamma | 0.885 | SR-ARE | 0.617 |
| SR-ATAD5 | 0.679 | SR-HSE | 0.903 |
| SR-MMP | 0.247 | SR-p53 | 0.764 |
Similar covalent drugs
No similar covalent drugs found for this compound.