Compound information
- Natural Products
- NACP108477
- Molecular Formula
- C24H40O3
- Molecular Weight
- 376.29774514 g/mol
- Structure
-
- IUPAC Name
- 2-heptadecyl-6-methoxy-1,4-benzoquinone
- InChI
- InChI=1S/C24H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-22(25)20-23(27-2)24(21)26/h19-20H,3-18H2,1-2H3
- InChI Key
- QEXKEEHFBIWZLW-UHFFFAOYSA-N
- SMILES
- O=C1C=C(OC)C(=O)C(=C1)CCCCCCCCCCCCCCCCC
- CAS
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0281861
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 17 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 43.37 Å2 | LogP | 8.299 |
| LogS | -6.856 | LogD | 5.221 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.672 | Pgp substrate | 0.001 |
| HIA | 0.942 | F20 % | 0.0 |
| F30 % | 0.0 | Caco-2 | -4.71 |
| MDCK | -4.39 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.115 | PPB | 93.414 |
| VD | 0.992 | Fu | 2.732 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.256 | CYP1A2 substrate | 0.317 |
| CYP2A6 substrate | 0.214 | CYP2B6 substrate | 0.435 |
| CYP2C19 inhibitor | 0.757 | CYP2C19 substrate | 0.35 |
| CYP2C8 substrate | 0.508 | CYP2C9 inhibitor | 0.022 |
| CYP2C9 substrate | 0.029 | CYP2D6 inhibitor | 0.571 |
| CYP2D6 substrate | 0.158 | CYP2E1 substrate | 0.596 |
| CYP3A4 inhibitor | 0.547 | CYP3A4 substrate | 0.013 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.187 | CL | 5.242 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.984 | Hepatotoxicity | 0.119 |
| Mutagenicity | 0.079 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.734 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.041 | Eye Corrosion | 0.997 |
| Eye Irritation | 0.958 | Respiratory Toxicity | 0.884 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.886 | IGC50 | 6.31 |
| LC50FM | 5.27 | LC50DM | 6.179 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.301 | NR-AR-LBD | 0.205 |
| NR-AhR | 0.01 | NR-Aromatase | 0.486 |
| NR-ER | 0.351 | NR-ER-LBD | 0.428 |
| NR-PPAR-gamma | 0.903 | SR-ARE | 0.663 |
| SR-ATAD5 | 0.334 | SR-HSE | 0.633 |
| SR-MMP | 0.506 | SR-p53 | 0.705 |
Similar covalent drugs
No similar covalent drugs found for this compound.