Compound information
- Natural Products
- ZC2553758
- Molecular Formula
- C19H13BrO3
- Molecular Weight
- 368.004806376 g/mol
- Structure
-
- IUPAC Name
- 2-(4-benzyloxyphenyl)-5-bromo-1,4-benzoquinone
- InChI
- InChI=1S/C19H13BrO3/c20-17-11-18(21)16(10-19(17)22)14-6-8-15(9-7-14)23-12-13-4-2-1-3-5-13/h1-11H,12H2
- InChI Key
- FIZWIPYJEXVRQR-UHFFFAOYSA-N
- SMILES
- O=C1C=C(c2ccc(OCc3ccccc3)cc2)C(=O)C=C1Br
- Source
- ZINC000000692257
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 43.37 Å2 | LogP | 3.814 |
| LogS | -6.423 | LogD | 3.684 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.072 | Pgp substrate | 0.004 |
| HIA | 0.96 | F20 % | 0.988 |
| F30 % | 0.766 | Caco-2 | -4.807 |
| MDCK | -4.5 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.827 | PPB | 87.705 |
| VD | 0.954 | Fu | 1.956 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.865 | CYP1A2 substrate | 0.568 |
| CYP2A6 substrate | 0.515 | CYP2B6 substrate | 0.735 |
| CYP2C19 inhibitor | 0.902 | CYP2C19 substrate | 0.787 |
| CYP2C8 substrate | 0.704 | CYP2C9 inhibitor | 0.998 |
| CYP2C9 substrate | 0.372 | CYP2D6 inhibitor | 0.699 |
| CYP2D6 substrate | 0.291 | CYP2E1 substrate | 0.216 |
| CYP3A4 inhibitor | 0.541 | CYP3A4 substrate | 0.814 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.571 | CL | 8.745 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.043 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.95 | Rat Oral Acute Toxicity | 0.904 |
| FDAMDD | 0.47 | Skin Sensitization | 0.629 |
| Carcinogenicity | 0.324 | Eye Corrosion | 0.243 |
| Eye Irritation | 0.977 | Respiratory Toxicity | 0.952 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.342 | IGC50 | 5.547 |
| LC50FM | 6.681 | LC50DM | 7.211 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.362 | NR-AR-LBD | 0.792 |
| NR-AhR | 0.627 | NR-Aromatase | 0.821 |
| NR-ER | 0.879 | NR-ER-LBD | 0.737 |
| NR-PPAR-gamma | 0.951 | SR-ARE | 0.978 |
| SR-ATAD5 | 0.872 | SR-HSE | 0.932 |
| SR-MMP | 0.985 | SR-p53 | 0.925 |
Similar covalent drugs
No similar covalent drugs found for this compound.