Compound information
- Natural Products
- ZC1091982
- Molecular Formula
- C16H11NO2
- Molecular Weight
- 249.078978592 g/mol
- Structure
-
- IUPAC Name
- 1-(2-phenylphenyl)pyrrole-2,5-dione
- InChI
- InChI=1S/C16H11NO2/c18-15-10-11-16(19)17(15)14-9-5-4-8-13(14)12-6-2-1-3-7-12/h1-11H
- InChI Key
- ABAMRMYDBGTLHX-UHFFFAOYSA-N
- SMILES
- O=C1C=CC(=O)N1c1ccccc1-c1ccccc1
- Source
- ZINC000005604543
Warheads
- Acrylamide
-
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 3 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 37.38 Å2 | LogP | 2.362 |
| LogS | -4.542 | LogD | 2.737 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.095 | Pgp substrate | 0.43 |
| HIA | 0.963 | F20 % | 0.995 |
| F30 % | 0.819 | Caco-2 | -4.455 |
| MDCK | -4.478 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.589 | PPB | 91.291 |
| VD | 0.352 | Fu | 1.606 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.616 |
| CYP2A6 substrate | 0.455 | CYP2B6 substrate | 0.74 |
| CYP2C19 inhibitor | 0.528 | CYP2C19 substrate | 0.703 |
| CYP2C8 substrate | 0.655 | CYP2C9 inhibitor | 0.841 |
| CYP2C9 substrate | 0.022 | CYP2D6 inhibitor | 0.065 |
| CYP2D6 substrate | 0.177 | CYP2E1 substrate | 0.559 |
| CYP3A4 inhibitor | 0.067 | CYP3A4 substrate | 0.931 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.606 | CL | 2.071 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.143 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.634 |
| FDAMDD | 0.136 | Skin Sensitization | 0.716 |
| Carcinogenicity | 0.546 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.925 | Respiratory Toxicity | 0.12 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.789 | IGC50 | 4.294 |
| LC50FM | 5.902 | LC50DM | 4.705 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.488 | NR-AR-LBD | 0.419 |
| NR-AhR | 0.704 | NR-Aromatase | 0.639 |
| NR-ER | 0.631 | NR-ER-LBD | 0.573 |
| NR-PPAR-gamma | 0.833 | SR-ARE | 0.913 |
| SR-ATAD5 | 0.56 | SR-HSE | 0.833 |
| SR-MMP | 0.934 | SR-p53 | 0.843 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.