Compound information
- Natural Products
- NACP83199
- Molecular Formula
- C22H36O3
- Molecular Weight
- 348.266445012 g/mol
- Structure
-
- IUPAC Name
- 2-methoxy-6-pentadecyl-1,4-benzoquinone
- InChI
- InChI=1S/C22H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-20(23)18-21(25-2)22(19)24/h17-18H,3-16H2,1-2H3
- InChI Key
- MQOUTWWGQSEUCT-UHFFFAOYSA-N
- SMILES
- O=C1C=C(OC)C(=O)C(=C1)CCCCCCCCCCCCCCC
- CAS
- 144078-11-5
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0308894
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 15 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 43.37 Å2 | LogP | 7.381 |
| LogS | -6.741 | LogD | 4.954 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.587 | Pgp substrate | 0.001 |
| HIA | 0.954 | F20 % | 0.001 |
| F30 % | 0.0 | Caco-2 | -4.709 |
| MDCK | -4.397 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.21 | PPB | 94.105 |
| VD | 0.922 | Fu | 2.543 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.453 | CYP1A2 substrate | 0.332 |
| CYP2A6 substrate | 0.234 | CYP2B6 substrate | 0.462 |
| CYP2C19 inhibitor | 0.81 | CYP2C19 substrate | 0.366 |
| CYP2C8 substrate | 0.52 | CYP2C9 inhibitor | 0.048 |
| CYP2C9 substrate | 0.028 | CYP2D6 inhibitor | 0.557 |
| CYP2D6 substrate | 0.154 | CYP2E1 substrate | 0.576 |
| CYP3A4 inhibitor | 0.648 | CYP3A4 substrate | 0.016 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.275 | CL | 5.128 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.979 | Hepatotoxicity | 0.101 |
| Mutagenicity | 0.078 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.758 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.053 | Eye Corrosion | 0.997 |
| Eye Irritation | 0.952 | Respiratory Toxicity | 0.899 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.851 | IGC50 | 5.901 |
| LC50FM | 5.803 | LC50DM | 6.064 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.302 | NR-AR-LBD | 0.211 |
| NR-AhR | 0.012 | NR-Aromatase | 0.555 |
| NR-ER | 0.335 | NR-ER-LBD | 0.416 |
| NR-PPAR-gamma | 0.886 | SR-ARE | 0.687 |
| SR-ATAD5 | 0.364 | SR-HSE | 0.604 |
| SR-MMP | 0.714 | SR-p53 | 0.737 |
Similar covalent drugs
No similar covalent drugs found for this compound.