Compound information
- Natural Products
- ZC1672666
- Molecular Formula
- C20H16O4
- Molecular Weight
- 320.104858992 g/mol
- Structure
-
- IUPAC Name
- 2,5-bis(4-methoxyphenyl)-1,4-benzoquinone
- InChI
- InChI=1S/C20H16O4/c1-23-15-7-3-13(4-8-15)17-11-20(22)18(12-19(17)21)14-5-9-16(24-2)10-6-14/h3-12H,1-2H3
- InChI Key
- JZJYUHYPMJANNP-UHFFFAOYSA-N
- SMILES
- COc1ccc(C2=CC(=O)C(c3ccc(OC)cc3)=CC2=O)cc1
- Source
- ZINC000001596358
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 52.6 Å2 | LogP | 3.501 |
| LogS | -6.191 | LogD | 3.623 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.09 | Pgp substrate | 0.002 |
| HIA | 0.961 | F20 % | 0.746 |
| F30 % | 0.11 | Caco-2 | -5.028 |
| MDCK | -4.461 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.766 | PPB | 82.192 |
| VD | 0.924 | Fu | 1.768 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.402 | CYP1A2 substrate | 0.534 |
| CYP2A6 substrate | 0.27 | CYP2B6 substrate | 0.557 |
| CYP2C19 inhibitor | 0.589 | CYP2C19 substrate | 0.795 |
| CYP2C8 substrate | 0.582 | CYP2C9 inhibitor | 0.997 |
| CYP2C9 substrate | 0.073 | CYP2D6 inhibitor | 0.59 |
| CYP2D6 substrate | 0.529 | CYP2E1 substrate | 0.234 |
| CYP3A4 inhibitor | 0.741 | CYP3A4 substrate | 0.468 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.647 | CL | 9.224 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.06 | Hepatotoxicity | 0.42 |
| Mutagenicity | 0.102 | Rat Oral Acute Toxicity | 0.745 |
| FDAMDD | 0.618 | Skin Sensitization | 0.167 |
| Carcinogenicity | 0.125 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.247 | Respiratory Toxicity | 0.818 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.101 | IGC50 | 4.788 |
| LC50FM | 7.204 | LC50DM | 7.314 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.647 | NR-AR-LBD | 0.439 |
| NR-AhR | 0.159 | NR-Aromatase | 0.754 |
| NR-ER | 0.915 | NR-ER-LBD | 0.719 |
| NR-PPAR-gamma | 0.864 | SR-ARE | 0.932 |
| SR-ATAD5 | 0.745 | SR-HSE | 0.476 |
| SR-MMP | 0.987 | SR-p53 | 0.894 |
Similar covalent drugs
No similar covalent drugs found for this compound.