Compound information
- Natural Products
- ZC271023
- Molecular Formula
- C13H10O3
- Molecular Weight
- 214.06299418 g/mol
- Structure
-
- IUPAC Name
- 2-(3-methoxyphenyl)-1,4-benzoquinone
- InChI
- InChI=1S/C13H10O3/c1-16-11-4-2-3-9(7-11)12-8-10(14)5-6-13(12)15/h2-8H,1H3
- InChI Key
- YHKAYAODLJOKKM-UHFFFAOYSA-N
- SMILES
- COc1cccc(C2=CC(=O)C=CC2=O)c1
- Source
- ZINC000000517838
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 | 1.998 |
| LogS | -2.947 | LogD | 2.536 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.13 | Pgp substrate | 0.004 |
| HIA | 0.961 | F20 % | 0.987 |
| F30 % | 0.884 | Caco-2 | -4.697 |
| MDCK | -4.489 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.985 | PPB | 80.691 |
| VD | 0.602 | Fu | 0.953 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.994 | CYP1A2 substrate | 0.636 |
| CYP2A6 substrate | 0.599 | CYP2B6 substrate | 0.71 |
| CYP2C19 inhibitor | 0.681 | CYP2C19 substrate | 0.709 |
| CYP2C8 substrate | 0.531 | CYP2C9 inhibitor | 0.779 |
| CYP2C9 substrate | 0.012 | CYP2D6 inhibitor | 0.137 |
| CYP2D6 substrate | 0.146 | CYP2E1 substrate | 0.62 |
| CYP3A4 inhibitor | 0.194 | CYP3A4 substrate | 0.059 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.836 | CL | 7.902 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.164 | Hepatotoxicity | 0.282 |
| Mutagenicity | 0.021 | Rat Oral Acute Toxicity | 0.961 |
| FDAMDD | 0.859 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.266 | Eye Corrosion | 0.041 |
| Eye Irritation | 0.963 | Respiratory Toxicity | 0.981 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.97 | IGC50 | 5.286 |
| LC50FM | 6.329 | LC50DM | 6.165 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.207 | NR-AR-LBD | 0.481 |
| NR-AhR | 0.007 | NR-Aromatase | 0.646 |
| NR-ER | 0.446 | NR-ER-LBD | 0.488 |
| NR-PPAR-gamma | 0.833 | SR-ARE | 0.953 |
| SR-ATAD5 | 0.653 | SR-HSE | 0.803 |
| SR-MMP | 0.974 | SR-p53 | 0.812 |
Similar covalent drugs
No similar covalent drugs found for this compound.