Compound information
- Natural Products
- NACP35317
- Molecular Formula
- C25H42O3
- Molecular Weight
- 390.313395204 g/mol
- Structure
-
- IUPAC Name
- 2-methoxy-6-octadecyl-1,4-benzoquinone
- InChI
- InChI=1S/C25H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20-23(26)21-24(28-2)25(22)27/h20-21H,3-19H2,1-2H3
- InChI Key
- FXWNZAIEHCFNRH-UHFFFAOYSA-N
- SMILES
- O=C1C=C(OC)C(=O)C(=C1)CCCCCCCCCCCCCCCCCC
- CAS
- 101339-27-9
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0192258
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 18 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 43.37 Å2 | LogP | 8.767 |
| LogS | -6.878 | LogD | 5.352 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.72 | Pgp substrate | 0.001 |
| HIA | 0.933 | F20 % | 0.0 |
| F30 % | 0.0 | Caco-2 | -4.711 |
| MDCK | -4.386 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.082 | PPB | 93.813 |
| VD | 1.04 | Fu | 2.837 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.187 | CYP1A2 substrate | 0.308 |
| CYP2A6 substrate | 0.208 | CYP2B6 substrate | 0.417 |
| CYP2C19 inhibitor | 0.725 | CYP2C19 substrate | 0.341 |
| CYP2C8 substrate | 0.499 | CYP2C9 inhibitor | 0.015 |
| CYP2C9 substrate | 0.031 | CYP2D6 inhibitor | 0.58 |
| CYP2D6 substrate | 0.155 | CYP2E1 substrate | 0.597 |
| CYP3A4 inhibitor | 0.483 | CYP3A4 substrate | 0.012 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.154 | CL | 5.283 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.986 | Hepatotoxicity | 0.13 |
| Mutagenicity | 0.081 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.717 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.035 | Eye Corrosion | 0.997 |
| Eye Irritation | 0.961 | Respiratory Toxicity | 0.875 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.965 | IGC50 | 6.504 |
| LC50FM | 4.973 | LC50DM | 6.221 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.298 | NR-AR-LBD | 0.202 |
| NR-AhR | 0.008 | NR-Aromatase | 0.449 |
| NR-ER | 0.36 | NR-ER-LBD | 0.434 |
| NR-PPAR-gamma | 0.91 | SR-ARE | 0.643 |
| SR-ATAD5 | 0.324 | SR-HSE | 0.649 |
| SR-MMP | 0.403 | SR-p53 | 0.689 |
Similar covalent drugs
No similar covalent drugs found for this compound.