Compound information
- Natural Products
- ZC259341
- Molecular Formula
- C12H7FO2
- Molecular Weight
- 202.043007684 g/mol
- Structure
-
- IUPAC Name
- 2-(4-fluorophenyl)-1,4-benzoquinone
- InChI
- InChI=1S/C12H7FO2/c13-9-3-1-8(2-4-9)11-7-10(14)5-6-12(11)15/h1-7H
- InChI Key
- POJNEPOPFVPIIX-UHFFFAOYSA-N
- SMILES
- O=C1C=CC(=O)C(c2ccc(F)cc2)=C1
- Source
- ZINC000000540207
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 2.125 |
| LogS | -2.847 | LogD | 2.468 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.176 | Pgp substrate | 0.004 |
| HIA | 0.962 | F20 % | 0.994 |
| F30 % | 0.969 | Caco-2 | -4.73 |
| MDCK | -4.39 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.993 | PPB | 77.64 |
| VD | 0.492 | Fu | 1.313 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.553 |
| CYP2A6 substrate | 0.516 | CYP2B6 substrate | 0.593 |
| CYP2C19 inhibitor | 0.549 | CYP2C19 substrate | 0.717 |
| CYP2C8 substrate | 0.654 | CYP2C9 inhibitor | 0.787 |
| CYP2C9 substrate | 0.033 | CYP2D6 inhibitor | 0.737 |
| CYP2D6 substrate | 0.219 | CYP2E1 substrate | 0.414 |
| CYP3A4 inhibitor | 0.037 | CYP3A4 substrate | 0.112 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.525 | CL | 5.223 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.164 | Hepatotoxicity | 0.867 |
| Mutagenicity | 0.02 | Rat Oral Acute Toxicity | 0.921 |
| FDAMDD | 0.92 | Skin Sensitization | 0.968 |
| Carcinogenicity | 0.916 | Eye Corrosion | 0.588 |
| Eye Irritation | 0.975 | Respiratory Toxicity | 0.931 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.954 | IGC50 | 5.019 |
| LC50FM | 6.295 | LC50DM | 6.282 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.162 | NR-AR-LBD | 0.476 |
| NR-AhR | 0.028 | NR-Aromatase | 0.767 |
| NR-ER | 0.428 | NR-ER-LBD | 0.544 |
| NR-PPAR-gamma | 0.864 | SR-ARE | 0.952 |
| SR-ATAD5 | 0.622 | SR-HSE | 0.846 |
| SR-MMP | 0.981 | SR-p53 | 0.826 |
Similar covalent drugs
No similar covalent drugs found for this compound.