Compound information
- Natural Products
- ZC287867
- Molecular Formula
- C13H13NO3
- Molecular Weight
- 231.089543276 g/mol
- Structure
-
- IUPAC Name
- 1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione
- InChI
- InChI=1S/C13H13NO3/c1-17-11-4-2-10(3-5-11)8-9-14-12(15)6-7-13(14)16/h2-7H,8-9H2,1H3
- InChI Key
- AXKRZHUMKQPDBD-UHFFFAOYSA-N
- SMILES
- COc1ccc(CCN2C(=O)C=CC2=O)cc1
- Source
- ZINC000003276920
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 | 1.704 |
| LogS | -3.223 | LogD | 1.934 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.133 | Pgp substrate | 0.037 |
| HIA | 0.964 | F20 % | 0.974 |
| F30 % | 0.471 | Caco-2 | -4.705 |
| MDCK | -4.581 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.993 | PPB | 90.04 |
| VD | 0.675 | Fu | 1.025 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.983 | CYP1A2 substrate | 0.623 |
| CYP2A6 substrate | 0.368 | CYP2B6 substrate | 0.601 |
| CYP2C19 inhibitor | 0.487 | CYP2C19 substrate | 0.605 |
| CYP2C8 substrate | 0.668 | CYP2C9 inhibitor | 0.303 |
| CYP2C9 substrate | 0.138 | CYP2D6 inhibitor | 0.369 |
| CYP2D6 substrate | 0.445 | CYP2E1 substrate | 0.404 |
| CYP3A4 inhibitor | 0.167 | CYP3A4 substrate | 0.378 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.626 | CL | 8.352 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.012 | Hepatotoxicity | 0.111 |
| Mutagenicity | 0.011 | Rat Oral Acute Toxicity | 0.479 |
| FDAMDD | 0.4 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.337 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.911 | Respiratory Toxicity | 0.06 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.486 | IGC50 | 3.296 |
| LC50FM | 3.545 | LC50DM | 2.673 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.133 | NR-AR-LBD | 0.345 |
| NR-AhR | 0.018 | NR-Aromatase | 0.132 |
| NR-ER | 0.485 | NR-ER-LBD | 0.449 |
| NR-PPAR-gamma | 0.827 | SR-ARE | 0.772 |
| SR-ATAD5 | 0.667 | SR-HSE | 0.861 |
| SR-MMP | 0.104 | SR-p53 | 0.735 |
Similar covalent drugs
No similar covalent drugs found for this compound.