Compound information
- Natural Products
- ZC261845
- Molecular Formula
- C12H7NO4
- Molecular Weight
- 229.037507704 g/mol
- Structure
-
- IUPAC Name
- 2-(4-nitrophenyl)-1,4-benzoquinone
- InChI
- InChI=1S/C12H7NO4/c14-10-5-6-12(15)11(7-10)8-1-3-9(4-2-8)13(16)17/h1-7H
- InChI Key
- VKPOOTQNPMWHIC-UHFFFAOYSA-N
- SMILES
- O=C1C=CC(=O)C(c2ccc([N+](=O)[O-])cc2)=C1
- Source
- ZINC000000095315
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 77.28 Å2 | LogP | 1.838 |
| LogS | -3.316 | LogD | 2.381 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.104 | Pgp substrate | 0.003 |
| HIA | 0.966 | F20 % | 0.99 |
| F30 % | 0.903 | Caco-2 | -4.804 |
| MDCK | -4.514 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.698 | PPB | 77.048 |
| VD | 0.506 | Fu | 1.225 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.773 | CYP1A2 substrate | 0.67 |
| CYP2A6 substrate | 0.786 | CYP2B6 substrate | 0.593 |
| CYP2C19 inhibitor | 0.344 | CYP2C19 substrate | 0.774 |
| CYP2C8 substrate | 0.553 | CYP2C9 inhibitor | 0.169 |
| CYP2C9 substrate | 0.04 | CYP2D6 inhibitor | 0.473 |
| CYP2D6 substrate | 0.178 | CYP2E1 substrate | 0.468 |
| CYP3A4 inhibitor | 0.047 | CYP3A4 substrate | 0.11 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.562 | CL | 2.517 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.008 | Hepatotoxicity | 0.834 |
| Mutagenicity | 0.953 | Rat Oral Acute Toxicity | 0.985 |
| FDAMDD | 0.718 | Skin Sensitization | 0.989 |
| Carcinogenicity | 0.946 | Eye Corrosion | 0.35 |
| Eye Irritation | 0.966 | Respiratory Toxicity | 0.984 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.919 | IGC50 | 5.007 |
| LC50FM | 6.456 | LC50DM | 5.826 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.315 | NR-AR-LBD | 0.651 |
| NR-AhR | 0.079 | NR-Aromatase | 0.708 |
| NR-ER | 0.541 | NR-ER-LBD | 0.65 |
| NR-PPAR-gamma | 0.871 | SR-ARE | 0.964 |
| SR-ATAD5 | 0.642 | SR-HSE | 0.864 |
| SR-MMP | 0.987 | SR-p53 | 0.877 |
Similar covalent drugs
No similar covalent drugs found for this compound.