Compound information
- Natural Products
- ZC399408
- Molecular Formula
- C12H11NO2
- Molecular Weight
- 201.078978592 g/mol
- Structure
-
- IUPAC Name
- 1-(2-phenylethyl)pyrrole-2,5-dione
- InChI
- InChI=1S/C12H11NO2/c14-11-6-7-12(15)13(11)9-8-10-4-2-1-3-5-10/h1-7H,8-9H2
- InChI Key
- YDGBGLKCFQULNS-UHFFFAOYSA-N
- SMILES
- O=C1C=CC(=O)N1CCc1ccccc1
- Source
- ZINC000000071274
Warheads
- Acrylamide
-
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 37.38 Å2 | LogP | 1.699 |
| LogS | -2.714 | LogD | 1.819 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.151 | Pgp substrate | 0.017 |
| HIA | 0.966 | F20 % | 0.982 |
| F30 % | 0.476 | Caco-2 | -4.675 |
| MDCK | -4.485 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.995 | PPB | 88.464 |
| VD | 0.721 | Fu | 1.112 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.985 | CYP1A2 substrate | 0.599 |
| CYP2A6 substrate | 0.326 | CYP2B6 substrate | 0.569 |
| CYP2C19 inhibitor | 0.556 | CYP2C19 substrate | 0.514 |
| CYP2C8 substrate | 0.607 | CYP2C9 inhibitor | 0.212 |
| CYP2C9 substrate | 0.018 | CYP2D6 inhibitor | 0.144 |
| CYP2D6 substrate | 0.186 | CYP2E1 substrate | 0.517 |
| CYP3A4 inhibitor | 0.011 | CYP3A4 substrate | 0.413 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.731 | CL | 6.127 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.266 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.546 |
| FDAMDD | 0.425 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.476 | Eye Corrosion | 0.009 |
| Eye Irritation | 0.98 | Respiratory Toxicity | 0.109 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.417 | IGC50 | 3.376 |
| LC50FM | 3.273 | LC50DM | 3.887 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.121 | NR-AR-LBD | 0.276 |
| NR-AhR | 0.014 | NR-Aromatase | 0.158 |
| NR-ER | 0.398 | NR-ER-LBD | 0.454 |
| NR-PPAR-gamma | 0.812 | SR-ARE | 0.889 |
| SR-ATAD5 | 0.606 | SR-HSE | 0.883 |
| SR-MMP | 0.184 | SR-p53 | 0.679 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.