Compound information
- Natural Products
- ZC258799
- Molecular Formula
- C13H10O3
- Molecular Weight
- 214.06299418 g/mol
- Structure
-
- IUPAC Name
- 2-(4-methoxyphenyl)-1,4-benzoquinone
- InChI
- InChI=1S/C13H10O3/c1-16-11-5-2-9(3-6-11)12-8-10(14)4-7-13(12)15/h2-8H,1H3
- InChI Key
- LMZUGHSRDZORTH-UHFFFAOYSA-N
- SMILES
- COc1ccc(C2=CC(=O)C=CC2=O)cc1
- Source
- ZINC000000095325
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 43.37 Å2 | LogP | 1.965 |
| LogS | -2.998 | LogD | 2.439 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.093 | Pgp substrate | 0.003 |
| HIA | 0.964 | F20 % | 0.987 |
| F30 % | 0.803 | Caco-2 | -4.752 |
| MDCK | -4.473 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.984 | PPB | 76.789 |
| VD | 0.624 | Fu | 1.006 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.986 | CYP1A2 substrate | 0.511 |
| CYP2A6 substrate | 0.44 | CYP2B6 substrate | 0.534 |
| CYP2C19 inhibitor | 0.436 | CYP2C19 substrate | 0.705 |
| CYP2C8 substrate | 0.561 | CYP2C9 inhibitor | 0.926 |
| CYP2C9 substrate | 0.022 | CYP2D6 inhibitor | 0.584 |
| CYP2D6 substrate | 0.232 | CYP2E1 substrate | 0.42 |
| CYP3A4 inhibitor | 0.085 | CYP3A4 substrate | 0.069 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.758 | CL | 8.567 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.13 | Hepatotoxicity | 0.213 |
| Mutagenicity | 0.035 | Rat Oral Acute Toxicity | 0.959 |
| FDAMDD | 0.868 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.423 | Eye Corrosion | 0.046 |
| Eye Irritation | 0.967 | Respiratory Toxicity | 0.975 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.955 | IGC50 | 5.22 |
| LC50FM | 6.433 | LC50DM | 6.277 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.244 | NR-AR-LBD | 0.564 |
| NR-AhR | 0.021 | NR-Aromatase | 0.723 |
| NR-ER | 0.652 | NR-ER-LBD | 0.553 |
| NR-PPAR-gamma | 0.861 | SR-ARE | 0.948 |
| SR-ATAD5 | 0.687 | SR-HSE | 0.825 |
| SR-MMP | 0.975 | SR-p53 | 0.842 |
Similar covalent drugs
No similar covalent drugs found for this compound.