Compound information
- Natural Products
- ZC55568
- Molecular Formula
- C8H8O3
- Molecular Weight
- 152.047344116 g/mol
- Structure
-
- IUPAC Name
- 2-(hydroxymethyl)-6-methyl-1,4-benzoquinone
- InChI
- InChI=1S/C8H8O3/c1-5-2-7(10)3-6(4-9)8(5)11/h2-3,9H,4H2,1H3
- InChI Key
- FBUNUDUGAMKVJC-UHFFFAOYSA-N
- SMILES
- CC1=CC(=O)C=C(CO)C1=O
- Source
- ZINC000220579314
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.37 Å2 | LogP | 0.213 |
| LogS | -0.6 | LogD | 0.289 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.025 | Pgp substrate | 0.008 |
| HIA | 0.961 | F20 % | 0.969 |
| F30 % | 0.586 | Caco-2 | -4.63 |
| MDCK | -4.444 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 69.704 |
| VD | 0.818 | Fu | 0.428 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.912 | CYP1A2 substrate | 0.451 |
| CYP2A6 substrate | 0.351 | CYP2B6 substrate | 0.408 |
| CYP2C19 inhibitor | 0.476 | CYP2C19 substrate | 0.429 |
| CYP2C8 substrate | 0.542 | CYP2C9 inhibitor | 0.173 |
| CYP2C9 substrate | 0.024 | CYP2D6 inhibitor | 0.275 |
| CYP2D6 substrate | 0.055 | CYP2E1 substrate | 0.249 |
| CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 0.075 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.797 | CL | 5.162 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.056 | Hepatotoxicity | 0.903 |
| Mutagenicity | 0.037 | Rat Oral Acute Toxicity | 0.957 |
| FDAMDD | 0.831 | Skin Sensitization | 1.0 |
| Carcinogenicity | 0.275 | Eye Corrosion | 0.984 |
| Eye Irritation | 0.979 | Respiratory Toxicity | 0.947 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.778 | IGC50 | 2.727 |
| LC50FM | 5.045 | LC50DM | 5.235 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.111 | NR-AR-LBD | 0.424 |
| NR-AhR | 0.014 | NR-Aromatase | 0.136 |
| NR-ER | 0.212 | NR-ER-LBD | 0.352 |
| NR-PPAR-gamma | 0.77 | SR-ARE | 0.91 |
| SR-ATAD5 | 0.57 | SR-HSE | 0.233 |
| SR-MMP | 0.022 | SR-p53 | 0.694 |
Similar covalent drugs
No similar covalent drugs found for this compound.