Compound information
- Natural Products
- ZC276407
- Molecular Formula
- C13H13NO3
- Molecular Weight
- 231.089543276 g/mol
- Structure
-
- IUPAC Name
- 1-[2-(2-methoxyphenyl)ethyl]pyrrole-2,5-dione
- InChI
- InChI=1S/C13H13NO3/c1-17-11-5-3-2-4-10(11)8-9-14-12(15)6-7-13(14)16/h2-7H,8-9H2,1H3
- InChI Key
- HIXVCNYFZONNJH-UHFFFAOYSA-N
- SMILES
- COc1ccccc1CCN1C(=O)C=CC1=O
- Source
- ZINC000057519237
Warheads
- Acrylamide
-
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 46.61 Å2 | LogP | 1.72 |
| LogS | -2.787 | LogD | 1.892 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.115 | Pgp substrate | 0.037 |
| HIA | 0.965 | F20 % | 0.971 |
| F30 % | 0.788 | Caco-2 | -4.659 |
| MDCK | -4.536 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.992 | PPB | 86.114 |
| VD | 0.607 | Fu | 1.131 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.592 |
| CYP2A6 substrate | 0.355 | CYP2B6 substrate | 0.529 |
| CYP2C19 inhibitor | 0.413 | CYP2C19 substrate | 0.649 |
| CYP2C8 substrate | 0.619 | CYP2C9 inhibitor | 0.085 |
| CYP2C9 substrate | 0.044 | CYP2D6 inhibitor | 0.184 |
| CYP2D6 substrate | 0.173 | CYP2E1 substrate | 0.343 |
| CYP3A4 inhibitor | 0.055 | CYP3A4 substrate | 0.656 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.817 | CL | 7.205 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.274 |
| Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.432 |
| FDAMDD | 0.38 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.551 | Eye Corrosion | 0.008 |
| Eye Irritation | 0.922 | Respiratory Toxicity | 0.079 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.542 | IGC50 | 3.372 |
| LC50FM | 3.311 | LC50DM | 3.507 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.135 | NR-AR-LBD | 0.313 |
| NR-AhR | 0.069 | NR-Aromatase | 0.222 |
| NR-ER | 0.378 | NR-ER-LBD | 0.461 |
| NR-PPAR-gamma | 0.778 | SR-ARE | 0.777 |
| SR-ATAD5 | 0.621 | SR-HSE | 0.871 |
| SR-MMP | 0.218 | SR-p53 | 0.829 |
Similar covalent drugs
No similar covalent drugs found for this compound.