Compound information
- Natural Products
- NACP120918
- Molecular Formula
- C11H12O4
- Molecular Weight
- 208.073558864 g/mol
- Structure
-
- IUPAC Name
- 2-methoxy-6-(1-methyl-2-oxo-propyl)-1,4-benzoquinone
- InChI
- InChI=1S/C11H12O4/c1-6(7(2)12)9-4-8(13)5-10(15-3)11(9)14/h4-6H,1-3H3
- InChI Key
- RYIGSNBSBGKNIH-UHFFFAOYSA-N
- SMILES
- O=C1C=C(OC)C(=O)C(=C1)C(C(=O)C)C
- CAS
- 155520-94-8
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0326685
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 60.44 Å2 | LogP | 0.37 |
| LogS | -1.698 | LogD | 0.935 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.99 | Pgp substrate | 0.002 |
| HIA | 0.965 | F20 % | 0.494 |
| F30 % | 0.003 | Caco-2 | -4.682 |
| MDCK | -4.463 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.996 | PPB | 74.091 |
| VD | 0.7 | Fu | 0.731 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.343 |
| CYP2A6 substrate | 0.272 | CYP2B6 substrate | 0.386 |
| CYP2C19 inhibitor | 0.63 | CYP2C19 substrate | 0.545 |
| CYP2C8 substrate | 0.459 | CYP2C9 inhibitor | 0.246 |
| CYP2C9 substrate | 0.032 | CYP2D6 inhibitor | 0.331 |
| CYP2D6 substrate | 0.074 | CYP2E1 substrate | 0.276 |
| CYP3A4 inhibitor | 0.45 | CYP3A4 substrate | 0.038 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.918 | CL | 10.972 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.894 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.787 |
| FDAMDD | 0.773 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.975 | Eye Corrosion | 0.968 |
| Eye Irritation | 0.966 | Respiratory Toxicity | 0.984 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.706 | IGC50 | 3.573 |
| LC50FM | 6.153 | LC50DM | 6.325 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.209 | NR-AR-LBD | 0.34 |
| NR-AhR | 0.006 | NR-Aromatase | 0.386 |
| NR-ER | 0.242 | NR-ER-LBD | 0.404 |
| NR-PPAR-gamma | 0.743 | SR-ARE | 0.81 |
| SR-ATAD5 | 0.462 | SR-HSE | 0.16 |
| SR-MMP | 0.266 | SR-p53 | 0.613 |
Similar covalent drugs
No similar covalent drugs found for this compound.