Compound information
- Natural Products
- NACP78775
- Molecular Formula
- C14H12O3
- Molecular Weight
- 228.078644244 g/mol
- Structure
-
- IUPAC Name
- 2-benzyl-6-methoxy-1,4-benzoquinone
- InChI
- InChI=1S/C14H12O3/c1-17-13-9-12(15)8-11(14(13)16)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3
- InChI Key
- MAIUISBOEJPUCU-UHFFFAOYSA-N
- SMILES
- O=C1C=C(OC)C(=O)C(=C1)CC=2C=CC=CC2
- CAS
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0077779
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| 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 | 1.946 |
| LogS | -2.91 | LogD | 2.512 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.264 | Pgp substrate | 0.001 |
| HIA | 0.962 | F20 % | 0.012 |
| F30 % | 0.0 | Caco-2 | -4.679 |
| MDCK | -4.413 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.99 | PPB | 80.34 |
| VD | 0.952 | Fu | 1.195 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.478 |
| CYP2A6 substrate | 0.553 | CYP2B6 substrate | 0.606 |
| CYP2C19 inhibitor | 0.94 | CYP2C19 substrate | 0.729 |
| CYP2C8 substrate | 0.681 | CYP2C9 inhibitor | 0.627 |
| CYP2C9 substrate | 0.019 | CYP2D6 inhibitor | 0.462 |
| CYP2D6 substrate | 0.201 | CYP2E1 substrate | 0.289 |
| CYP3A4 inhibitor | 0.547 | CYP3A4 substrate | 0.234 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.842 | CL | 9.241 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.012 | Hepatotoxicity | 0.231 |
| Mutagenicity | 0.071 | Rat Oral Acute Toxicity | 0.201 |
| FDAMDD | 0.772 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.197 | Eye Corrosion | 0.273 |
| Eye Irritation | 0.976 | Respiratory Toxicity | 0.946 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.464 | IGC50 | 3.492 |
| LC50FM | 5.895 | LC50DM | 5.111 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.153 | NR-AR-LBD | 0.31 |
| NR-AhR | 0.015 | NR-Aromatase | 0.127 |
| NR-ER | 0.306 | NR-ER-LBD | 0.433 |
| NR-PPAR-gamma | 0.823 | SR-ARE | 0.848 |
| SR-ATAD5 | 0.586 | SR-HSE | 0.307 |
| SR-MMP | 0.932 | SR-p53 | 0.779 |
Similar covalent drugs
No similar covalent drugs found for this compound.