Compound information
- Natural Products
- NACP12853
- Molecular Formula
- C26H44O3
- Molecular Weight
- 404.329045268 g/mol
- Structure
-
- IUPAC Name
- 2-methoxy-6-nonadecyl-1,4-benzoquinone
- InChI
- InChI=1S/C26H44O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21-24(27)22-25(29-2)26(23)28/h21-22H,3-20H2,1-2H3
- InChI Key
- BUINZVPKMRXEMB-UHFFFAOYSA-N
- SMILES
- O=C1C=C(OC)C(=O)C(=C1)CCCCCCCCCCCCCCCCCCC
- CAS
- 144078-12-6
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0141239
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 19 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 43.37 Å2 | LogP | 9.244 |
| LogS | -6.899 | LogD | 5.479 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.768 | Pgp substrate | 0.001 |
| HIA | 0.924 | F20 % | 0.0 |
| F30 % | 0.0 | Caco-2 | -4.711 |
| MDCK | -4.383 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.06 | PPB | 94.475 |
| VD | 1.086 | Fu | 2.936 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.133 | CYP1A2 substrate | 0.297 |
| CYP2A6 substrate | 0.203 | CYP2B6 substrate | 0.399 |
| CYP2C19 inhibitor | 0.691 | CYP2C19 substrate | 0.33 |
| CYP2C8 substrate | 0.492 | CYP2C9 inhibitor | 0.01 |
| CYP2C9 substrate | 0.034 | CYP2D6 inhibitor | 0.595 |
| CYP2D6 substrate | 0.153 | CYP2E1 substrate | 0.594 |
| CYP3A4 inhibitor | 0.41 | CYP3A4 substrate | 0.01 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.124 | CL | 5.331 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.987 | Hepatotoxicity | 0.135 |
| Mutagenicity | 0.084 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.697 | Skin Sensitization | 1.0 |
| Carcinogenicity | 0.031 | Eye Corrosion | 0.997 |
| Eye Irritation | 0.963 | Respiratory Toxicity | 0.867 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.051 | IGC50 | 6.709 |
| LC50FM | 4.678 | LC50DM | 6.261 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.295 | NR-AR-LBD | 0.2 |
| NR-AhR | 0.007 | NR-Aromatase | 0.415 |
| NR-ER | 0.371 | NR-ER-LBD | 0.44 |
| NR-PPAR-gamma | 0.916 | SR-ARE | 0.624 |
| SR-ATAD5 | 0.314 | SR-HSE | 0.665 |
| SR-MMP | 0.303 | SR-p53 | 0.678 |
Similar covalent drugs
No similar covalent drugs found for this compound.