Compound information
- Natural Products
- NACP14693
- Molecular Formula
- C20H32O3
- Molecular Weight
- 320.235144884 g/mol
- Structure
-
- IUPAC Name
- 2-methoxy-6-tridecyl-1,4-benzoquinone
- InChI
- InChI=1S/C20H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15-18(21)16-19(23-2)20(17)22/h15-16H,3-14H2,1-2H3
- InChI Key
- CBEDFJLNGRMUQV-UHFFFAOYSA-N
- SMILES
- O=C1C=C(OC)C(=O)C(=C1)CCCCCCCCCCCCC
- CAS
- 5259-06-3
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0136930
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 13 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 43.37 Å2 | LogP | 6.473 |
| LogS | -6.46 | LogD | 4.691 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.519 | Pgp substrate | 0.001 |
| HIA | 0.962 | F20 % | 0.003 |
| F30 % | 0.0 | Caco-2 | -4.707 |
| MDCK | -4.404 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.363 | PPB | 94.524 |
| VD | 0.829 | Fu | 2.333 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.693 | CYP1A2 substrate | 0.348 |
| CYP2A6 substrate | 0.261 | CYP2B6 substrate | 0.479 |
| CYP2C19 inhibitor | 0.843 | CYP2C19 substrate | 0.379 |
| CYP2C8 substrate | 0.529 | CYP2C9 inhibitor | 0.103 |
| CYP2C9 substrate | 0.027 | CYP2D6 inhibitor | 0.541 |
| CYP2D6 substrate | 0.13 | CYP2E1 substrate | 0.555 |
| CYP3A4 inhibitor | 0.735 | CYP3A4 substrate | 0.018 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.391 | CL | 5.173 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.972 | Hepatotoxicity | 0.101 |
| Mutagenicity | 0.046 | Rat Oral Acute Toxicity | 0.007 |
| FDAMDD | 0.764 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.068 | Eye Corrosion | 0.996 |
| Eye Irritation | 0.946 | Respiratory Toxicity | 0.927 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.847 | IGC50 | 5.484 |
| LC50FM | 5.962 | LC50DM | 5.864 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.281 | NR-AR-LBD | 0.216 |
| NR-AhR | 0.014 | NR-Aromatase | 0.622 |
| NR-ER | 0.318 | NR-ER-LBD | 0.409 |
| NR-PPAR-gamma | 0.862 | SR-ARE | 0.658 |
| SR-ATAD5 | 0.402 | SR-HSE | 0.537 |
| SR-MMP | 0.862 | SR-p53 | 0.757 |
Similar covalent drugs
No similar covalent drugs found for this compound.