Compound information
- Natural Products
- NACP6448
- Molecular Formula
- C17H26O3
- Molecular Weight
- 278.188194692 g/mol
- Structure
-
- IUPAC Name
- 2-decyl-6-methoxy-1,4-benzoquinone
- InChI
- InChI=1S/C17H26O3/c1-3-4-5-6-7-8-9-10-11-14-12-15(18)13-16(20-2)17(14)19/h12-13H,3-11H2,1-2H3
- InChI Key
- AXAINABARGDXOC-UHFFFAOYSA-N
- SMILES
- O=C1C=C(OC)C(=O)C(=C1)CCCCCCCCCC
- CAS
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0078217
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 10 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 43.37 Å2 | LogP | 5.11 |
| LogS | -5.738 | LogD | 4.226 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.434 | Pgp substrate | 0.001 |
| HIA | 0.967 | F20 % | 0.009 |
| F30 % | 0.0 | Caco-2 | -4.705 |
| MDCK | -4.416 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.759 | PPB | 91.515 |
| VD | 0.75 | Fu | 1.97 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.909 | CYP1A2 substrate | 0.38 |
| CYP2A6 substrate | 0.317 | CYP2B6 substrate | 0.503 |
| CYP2C19 inhibitor | 0.871 | CYP2C19 substrate | 0.4 |
| CYP2C8 substrate | 0.55 | CYP2C9 inhibitor | 0.319 |
| CYP2C9 substrate | 0.025 | CYP2D6 inhibitor | 0.523 |
| CYP2D6 substrate | 0.09 | CYP2E1 substrate | 0.506 |
| CYP3A4 inhibitor | 0.828 | CYP3A4 substrate | 0.022 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.575 | CL | 5.756 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.934 | Hepatotoxicity | 0.119 |
| Mutagenicity | 0.025 | Rat Oral Acute Toxicity | 0.049 |
| FDAMDD | 0.765 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.127 | Eye Corrosion | 0.995 |
| Eye Irritation | 0.945 | Respiratory Toxicity | 0.94 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.788 | IGC50 | 4.824 |
| LC50FM | 5.869 | LC50DM | 5.589 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.225 | NR-AR-LBD | 0.245 |
| NR-AhR | 0.014 | NR-Aromatase | 0.535 |
| NR-ER | 0.281 | NR-ER-LBD | 0.403 |
| NR-PPAR-gamma | 0.824 | SR-ARE | 0.56 |
| SR-ATAD5 | 0.463 | SR-HSE | 0.432 |
| SR-MMP | 0.946 | SR-p53 | 0.785 |
Similar covalent drugs
No similar covalent drugs found for this compound.