Compound information
- Natural Products
- ZC166115
- Molecular Formula
- C10H10O3
- Molecular Weight
- 178.06299418 g/mol
- Structure
-
- IUPAC Name
- 2-allyl-6-methoxy-1,4-benzoquinone
- InChI
- InChI=1S/C10H10O3/c1-3-4-7-5-8(11)6-9(13-2)10(7)12/h3,5-6H,1,4H2,2H3
- InChI Key
- SADMZRGJXMTBLW-UHFFFAOYSA-N
- SMILES
- C=CCC1=CC(=O)C=C(OC)C1=O
- Source
- ZINC000002519744
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 43.37 Å2 | LogP | 1.027 |
| LogS | -2.317 | LogD | 1.607 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.949 | Pgp substrate | 0.001 |
| HIA | 0.967 | F20 % | 0.24 |
| F30 % | 0.002 | Caco-2 | -4.652 |
| MDCK | -4.389 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 65.457 |
| VD | 1.324 | Fu | 0.578 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.421 |
| CYP2A6 substrate | 0.303 | CYP2B6 substrate | 0.4 |
| CYP2C19 inhibitor | 0.727 | CYP2C19 substrate | 0.425 |
| CYP2C8 substrate | 0.535 | CYP2C9 inhibitor | 0.025 |
| CYP2C9 substrate | 0.034 | CYP2D6 inhibitor | 0.618 |
| CYP2D6 substrate | 0.14 | CYP2E1 substrate | 0.364 |
| CYP3A4 inhibitor | 0.609 | CYP3A4 substrate | 0.044 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.898 | CL | 11.01 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.149 | Hepatotoxicity | 0.745 |
| Mutagenicity | 0.044 | Rat Oral Acute Toxicity | 0.985 |
| FDAMDD | 0.787 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.808 | Eye Corrosion | 0.986 |
| Eye Irritation | 0.966 | Respiratory Toxicity | 0.987 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.617 | IGC50 | 3.206 |
| LC50FM | 5.552 | LC50DM | 5.487 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.144 | NR-AR-LBD | 0.378 |
| NR-AhR | 0.04 | NR-Aromatase | 0.087 |
| NR-ER | 0.244 | NR-ER-LBD | 0.372 |
| NR-PPAR-gamma | 0.77 | SR-ARE | 0.827 |
| SR-ATAD5 | 0.53 | SR-HSE | 0.314 |
| SR-MMP | 0.249 | SR-p53 | 0.78 |
Similar covalent drugs
No similar covalent drugs found for this compound.