Compound information
- Natural Products
- NACP62711
- Molecular Formula
- C11H14O3
- Molecular Weight
- 194.094294308 g/mol
- Structure
-
- IUPAC Name
- 2-butyl-6-methoxy-1,4-benzoquinone
- InChI
- InChI=1S/C11H14O3/c1-3-4-5-8-6-9(12)7-10(14-2)11(8)13/h6-7H,3-5H2,1-2H3
- InChI Key
- JTNZEYFXPDFBBF-UHFFFAOYSA-N
- SMILES
- O=C1C=C(OC)C(=O)C(=C1)CCCC
- CAS
- 57855-18-2
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0078457
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 43.37 Å2 | LogP | 1.981 |
| LogS | -2.883 | LogD | 2.111 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.233 | Pgp substrate | 0.001 |
| HIA | 0.965 | F20 % | 0.064 |
| F30 % | 0.001 | Caco-2 | -4.666 |
| MDCK | -4.442 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 89.062 |
| VD | 0.723 | Fu | 1.014 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.452 |
| CYP2A6 substrate | 0.434 | CYP2B6 substrate | 0.493 |
| CYP2C19 inhibitor | 0.8 | CYP2C19 substrate | 0.372 |
| CYP2C8 substrate | 0.548 | CYP2C9 inhibitor | 0.35 |
| CYP2C9 substrate | 0.037 | CYP2D6 inhibitor | 0.42 |
| CYP2D6 substrate | 0.04 | CYP2E1 substrate | 0.336 |
| CYP3A4 inhibitor | 0.777 | CYP3A4 substrate | 0.038 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.85 | CL | 9.049 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.264 | Hepatotoxicity | 0.404 |
| Mutagenicity | 0.038 | Rat Oral Acute Toxicity | 0.834 |
| FDAMDD | 0.717 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.577 | Eye Corrosion | 0.993 |
| Eye Irritation | 0.965 | Respiratory Toxicity | 0.96 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.769 | IGC50 | 3.407 |
| LC50FM | 5.437 | LC50DM | 5.179 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.116 | NR-AR-LBD | 0.276 |
| NR-AhR | 0.007 | NR-Aromatase | 0.099 |
| NR-ER | 0.217 | NR-ER-LBD | 0.381 |
| NR-PPAR-gamma | 0.78 | SR-ARE | 0.705 |
| SR-ATAD5 | 0.516 | SR-HSE | 0.274 |
| SR-MMP | 0.926 | SR-p53 | 0.771 |
Similar covalent drugs
No similar covalent drugs found for this compound.