Compound information
- Natural Products
- ZC1653199
- Molecular Formula
- C18H14N2O2
- Molecular Weight
- 290.105527688 g/mol
- Structure
-
- IUPAC Name
- 2,5-dianilino-1,4-benzoquinone
- InChI
- InChI=1S/C18H14N2O2/c21-17-12-16(20-14-9-5-2-6-10-14)18(22)11-15(17)19-13-7-3-1-4-8-13/h1-12,19-20H
- InChI Key
- GETDOINCEIMJDH-UHFFFAOYSA-N
- SMILES
- O=C1C=C(Nc2ccccc2)C(=O)C=C1Nc1ccccc1
- Source
- ZINC000100487163
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 58.2 Å2 | LogP | 3.253 |
| LogS | -4.395 | LogD | 3.208 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.077 | Pgp substrate | 0.006 |
| HIA | 0.963 | F20 % | 0.99 |
| F30 % | 0.611 | Caco-2 | -4.774 |
| MDCK | -4.407 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.935 | PPB | 93.938 |
| VD | 0.523 | Fu | 1.851 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.79 | CYP1A2 substrate | 0.591 |
| CYP2A6 substrate | 0.486 | CYP2B6 substrate | 0.646 |
| CYP2C19 inhibitor | 0.876 | CYP2C19 substrate | 0.736 |
| CYP2C8 substrate | 0.776 | CYP2C9 inhibitor | 0.878 |
| CYP2C9 substrate | 0.021 | CYP2D6 inhibitor | 0.115 |
| CYP2D6 substrate | 0.106 | CYP2E1 substrate | 0.494 |
| CYP3A4 inhibitor | 0.33 | CYP3A4 substrate | 0.579 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.792 | CL | 5.622 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.051 | Hepatotoxicity | 0.976 |
| Mutagenicity | 0.704 | Rat Oral Acute Toxicity | 0.81 |
| FDAMDD | 0.136 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.194 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.916 | Respiratory Toxicity | 0.954 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.043 | IGC50 | 4.616 |
| LC50FM | 6.096 | LC50DM | 4.156 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.245 | NR-AR-LBD | 0.446 |
| NR-AhR | 0.983 | NR-Aromatase | 0.874 |
| NR-ER | 0.897 | NR-ER-LBD | 0.758 |
| NR-PPAR-gamma | 0.858 | SR-ARE | 0.955 |
| SR-ATAD5 | 0.844 | SR-HSE | 0.772 |
| SR-MMP | 0.995 | SR-p53 | 0.948 |
Similar covalent drugs
No similar covalent drugs found for this compound.