Compound information
- Natural Products
- NACP97648
- Molecular Formula
- C12H14O3
- Molecular Weight
- 206.094294308 g/mol
- Structure
-
- IUPAC Name
- 2-methoxy-6-(3-methylbut-2-enyl)-1,4-benzoquinone
- InChI
- InChI=1S/C12H14O3/c1-8(2)4-5-9-6-10(13)7-11(15-3)12(9)14/h4,6-7H,5H2,1-3H3
- InChI Key
- ORKVLBYJACXCNF-UHFFFAOYSA-N
- SMILES
- O=C1C=C(OC)C(=O)C(=C1)CC=C(C)C
- CAS
- SuperClass
- Lipids and lipid-like molecules
- Class
- Prenol lipids
- SubClass
- Quinone and hydroquinone lipids
- Source
- CNP0116030
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 | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 43.37 Å2 | LogP | 2.248 |
| LogS | -2.76 | LogD | 2.201 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.993 | Pgp substrate | 0.003 |
| HIA | 0.97 | F20 % | 0.068 |
| F30 % | 0.002 | Caco-2 | -4.642 |
| MDCK | -4.397 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 86.864 |
| VD | 0.874 | Fu | 1.091 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.37 |
| CYP2A6 substrate | 0.258 | CYP2B6 substrate | 0.368 |
| CYP2C19 inhibitor | 0.764 | CYP2C19 substrate | 0.487 |
| CYP2C8 substrate | 0.525 | CYP2C9 inhibitor | 0.064 |
| CYP2C9 substrate | 0.033 | CYP2D6 inhibitor | 0.286 |
| CYP2D6 substrate | 0.066 | CYP2E1 substrate | 0.183 |
| CYP3A4 inhibitor | 0.533 | CYP3A4 substrate | 0.037 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.885 | CL | 11.505 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.829 | Hepatotoxicity | 0.949 |
| Mutagenicity | 0.022 | Rat Oral Acute Toxicity | 0.471 |
| FDAMDD | 0.562 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.807 | Eye Corrosion | 0.965 |
| Eye Irritation | 0.955 | Respiratory Toxicity | 0.976 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.56 | IGC50 | 3.123 |
| LC50FM | 5.547 | LC50DM | 5.345 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.181 | NR-AR-LBD | 0.267 |
| NR-AhR | 0.009 | NR-Aromatase | 0.124 |
| NR-ER | 0.222 | NR-ER-LBD | 0.39 |
| NR-PPAR-gamma | 0.781 | SR-ARE | 0.866 |
| SR-ATAD5 | 0.429 | SR-HSE | 0.469 |
| SR-MMP | 0.883 | SR-p53 | 0.823 |
Similar covalent drugs
No similar covalent drugs found for this compound.