Compound information
- Natural Products
- ZC1738831
- Molecular Formula
- C20H16N2O3
- Molecular Weight
- 332.116092372 g/mol
- Structure
-
- IUPAC Name
- 3-acetyl-2,5-dianilino-1,4-benzoquinone
- InChI
- InChI=1S/C20H16N2O3/c1-13(23)18-19(22-15-10-6-3-7-11-15)17(24)12-16(20(18)25)21-14-8-4-2-5-9-14/h2-12,21-22H,1H3
- InChI Key
- PQHJHABLFLCYKT-UHFFFAOYSA-N
- SMILES
- CC(=O)C1=C(Nc2ccccc2)C(=O)C=C(Nc2ccccc2)C1=O
- Source
- ZINC000001697615
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 75.27 Å2 | LogP | 3.268 |
| LogS | -6.114 | LogD | 2.982 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.393 | Pgp substrate | 0.001 |
| HIA | 0.962 | F20 % | 0.982 |
| F30 % | 0.029 | Caco-2 | -4.956 |
| MDCK | -4.436 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.971 | PPB | 91.549 |
| VD | 0.816 | Fu | 2.115 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.721 | CYP1A2 substrate | 0.462 |
| CYP2A6 substrate | 0.426 | CYP2B6 substrate | 0.65 |
| CYP2C19 inhibitor | 0.879 | CYP2C19 substrate | 0.728 |
| CYP2C8 substrate | 0.744 | CYP2C9 inhibitor | 0.947 |
| CYP2C9 substrate | 0.026 | CYP2D6 inhibitor | 0.253 |
| CYP2D6 substrate | 0.134 | CYP2E1 substrate | 0.316 |
| CYP3A4 inhibitor | 0.121 | CYP3A4 substrate | 0.578 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.664 | CL | 1.65 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.728 | Hepatotoxicity | 0.993 |
| Mutagenicity | 0.252 | Rat Oral Acute Toxicity | 0.543 |
| FDAMDD | 0.096 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.386 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.921 | Respiratory Toxicity | 0.827 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.503 | IGC50 | 4.178 |
| LC50FM | 5.92 | LC50DM | 4.233 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.189 | NR-AR-LBD | 0.489 |
| NR-AhR | 0.975 | NR-Aromatase | 0.687 |
| NR-ER | 0.794 | NR-ER-LBD | 0.656 |
| NR-PPAR-gamma | 0.795 | SR-ARE | 0.932 |
| SR-ATAD5 | 0.768 | SR-HSE | 0.731 |
| SR-MMP | 0.993 | SR-p53 | 0.95 |
Similar covalent drugs
No similar covalent drugs found for this compound.