Compound information
- Natural Products
- NACP147815
- Molecular Formula
- C12H16O3
- Molecular Weight
- 208.109944372 g/mol
- Structure
-
- IUPAC Name
- 2-methoxy-6-pentyl-1,4-benzoquinone
- InChI
- InChI=1S/C12H16O3/c1-3-4-5-6-9-7-10(13)8-11(15-2)12(9)14/h7-8H,3-6H2,1-2H3
- InChI Key
- WLWIMKWZMGJRBS-UHFFFAOYSA-N
- SMILES
- O=C1C=C(OC)C(=O)C(=C1)CCCCC
- CAS
- 15121-94-5
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0193014
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 43.37 Å2 | LogP | 2.502 |
| LogS | -3.387 | LogD | 2.519 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.383 | Pgp substrate | 0.001 |
| HIA | 0.964 | F20 % | 0.034 |
| F30 % | 0.001 | Caco-2 | -4.698 |
| MDCK | -4.423 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 89.391 |
| VD | 0.699 | Fu | 1.186 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.994 | CYP1A2 substrate | 0.431 |
| CYP2A6 substrate | 0.429 | CYP2B6 substrate | 0.499 |
| CYP2C19 inhibitor | 0.839 | CYP2C19 substrate | 0.365 |
| CYP2C8 substrate | 0.551 | CYP2C9 inhibitor | 0.427 |
| CYP2C9 substrate | 0.027 | CYP2D6 inhibitor | 0.442 |
| CYP2D6 substrate | 0.041 | CYP2E1 substrate | 0.374 |
| CYP3A4 inhibitor | 0.809 | CYP3A4 substrate | 0.033 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.822 | CL | 8.607 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.432 | Hepatotoxicity | 0.306 |
| Mutagenicity | 0.03 | Rat Oral Acute Toxicity | 0.721 |
| FDAMDD | 0.694 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.463 | Eye Corrosion | 0.993 |
| Eye Irritation | 0.961 | Respiratory Toxicity | 0.957 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.78 | IGC50 | 3.741 |
| LC50FM | 5.526 | LC50DM | 5.236 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.13 | NR-AR-LBD | 0.273 |
| NR-AhR | 0.009 | NR-Aromatase | 0.124 |
| NR-ER | 0.22 | NR-ER-LBD | 0.387 |
| NR-PPAR-gamma | 0.792 | SR-ARE | 0.673 |
| SR-ATAD5 | 0.514 | SR-HSE | 0.281 |
| SR-MMP | 0.949 | SR-p53 | 0.79 |
Similar covalent drugs
No similar covalent drugs found for this compound.