Compound information
- Natural Products
- NACP72505
- Molecular Formula
- C10H12O3
- Molecular Weight
- 180.078644244 g/mol
- Structure
-
- IUPAC Name
- 2-methoxy-6-propyl-1,4-benzoquinone
- InChI
- InChI=1S/C10H12O3/c1-3-4-7-5-8(11)6-9(13-2)10(7)12/h5-6H,3-4H2,1-2H3
- InChI Key
- LDSWZTLIQOJYJT-UHFFFAOYSA-N
- SMILES
- O=C1C=C(OC)C(=O)C(=C1)CCC
- CAS
- 15477-00-6
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0254105
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 43.37 Å2 | LogP | 1.315 |
| LogS | -2.472 | LogD | 1.744 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.448 | Pgp substrate | 0.001 |
| HIA | 0.964 | F20 % | 0.086 |
| F30 % | 0.002 | Caco-2 | -4.675 |
| MDCK | -4.407 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 86.897 |
| VD | 0.744 | Fu | 0.968 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.435 |
| CYP2A6 substrate | 0.381 | CYP2B6 substrate | 0.467 |
| CYP2C19 inhibitor | 0.795 | CYP2C19 substrate | 0.359 |
| CYP2C8 substrate | 0.551 | CYP2C9 inhibitor | 0.258 |
| CYP2C9 substrate | 0.031 | CYP2D6 inhibitor | 0.364 |
| CYP2D6 substrate | 0.044 | CYP2E1 substrate | 0.306 |
| CYP3A4 inhibitor | 0.767 | CYP3A4 substrate | 0.036 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.877 | CL | 9.269 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.088 | Hepatotoxicity | 0.573 |
| Mutagenicity | 0.051 | Rat Oral Acute Toxicity | 0.901 |
| FDAMDD | 0.735 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.69 | Eye Corrosion | 0.988 |
| Eye Irritation | 0.968 | Respiratory Toxicity | 0.964 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.682 | IGC50 | 3.174 |
| LC50FM | 5.366 | LC50DM | 5.085 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.11 | NR-AR-LBD | 0.294 |
| NR-AhR | 0.006 | NR-Aromatase | 0.083 |
| NR-ER | 0.218 | NR-ER-LBD | 0.374 |
| NR-PPAR-gamma | 0.772 | SR-ARE | 0.737 |
| SR-ATAD5 | 0.512 | SR-HSE | 0.257 |
| SR-MMP | 0.879 | SR-p53 | 0.747 |
Similar covalent drugs
No similar covalent drugs found for this compound.