Compound information
- Natural Products
- ZC1653234
- Molecular Formula
- C19H14O3
- Molecular Weight
- 290.094294308 g/mol
- Structure
-
- IUPAC Name
- 2-(4-benzyloxyphenyl)-1,4-benzoquinone
- InChI
- InChI=1S/C19H14O3/c20-16-8-11-19(21)18(12-16)15-6-9-17(10-7-15)22-13-14-4-2-1-3-5-14/h1-12H,13H2
- InChI Key
- PUSULFBNGHQGSK-UHFFFAOYSA-N
- SMILES
- O=C1C=CC(=O)C(c2ccc(OCc3ccccc3)cc2)=C1
- Source
- ZINC000000367559
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 3 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 43.37 Å2 | LogP | 3.17 |
| LogS | -4.907 | LogD | 3.745 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.072 | Pgp substrate | 0.006 |
| HIA | 0.962 | F20 % | 0.99 |
| F30 % | 0.882 | Caco-2 | -4.829 |
| MDCK | -4.546 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.897 | PPB | 82.759 |
| VD | 0.871 | Fu | 1.958 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.806 | CYP1A2 substrate | 0.638 |
| CYP2A6 substrate | 0.557 | CYP2B6 substrate | 0.737 |
| CYP2C19 inhibitor | 0.728 | CYP2C19 substrate | 0.766 |
| CYP2C8 substrate | 0.738 | CYP2C9 inhibitor | 0.975 |
| CYP2C9 substrate | 0.211 | CYP2D6 inhibitor | 0.266 |
| CYP2D6 substrate | 0.315 | CYP2E1 substrate | 0.253 |
| CYP3A4 inhibitor | 0.082 | CYP3A4 substrate | 0.67 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.63 | CL | 9.171 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.245 | Hepatotoxicity | 0.031 |
| Mutagenicity | 0.02 | Rat Oral Acute Toxicity | 0.463 |
| FDAMDD | 0.841 | Skin Sensitization | 0.983 |
| Carcinogenicity | 0.174 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.97 | Respiratory Toxicity | 0.859 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.695 | IGC50 | 5.544 |
| LC50FM | 6.541 | LC50DM | 6.545 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.281 | NR-AR-LBD | 0.45 |
| NR-AhR | 0.321 | NR-Aromatase | 0.825 |
| NR-ER | 0.817 | NR-ER-LBD | 0.648 |
| NR-PPAR-gamma | 0.905 | SR-ARE | 0.952 |
| SR-ATAD5 | 0.747 | SR-HSE | 0.889 |
| SR-MMP | 0.985 | SR-p53 | 0.865 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.