Compound information
- Natural Products
- NACP67430
- Molecular Formula
- C15H14O2
- Molecular Weight
- 226.099379688 g/mol
- Structure
-
- IUPAC Name
- 2-(4-isopropylphenyl)-1,4-benzoquinone
- InChI
- InChI=1S/C15H14O2/c1-10(2)11-3-5-12(6-4-11)14-9-13(16)7-8-15(14)17/h3-10H,1-2H3
- InChI Key
- KKPSZFNRXWUJNQ-UHFFFAOYSA-N
- SMILES
- O=C1C=CC(=O)C(=C1)C=2C=CC(=CC2)C(C)C
- CAS
- 618395-11-2
- SuperClass
- Lipids and lipid-like molecules
- Class
- Prenol lipids
- SubClass
- Monoterpenoids
- Source
- CNP0337585
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 3.138 |
| LogS | -4.12 | LogD | 3.242 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.263 | Pgp substrate | 0.78 |
| HIA | 0.965 | F20 % | 0.974 |
| F30 % | 0.839 | Caco-2 | -4.77 |
| MDCK | -4.407 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.987 | PPB | 83.77 |
| VD | 0.852 | Fu | 1.683 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.993 | CYP1A2 substrate | 0.438 |
| CYP2A6 substrate | 0.443 | CYP2B6 substrate | 0.526 |
| CYP2C19 inhibitor | 0.888 | CYP2C19 substrate | 0.681 |
| CYP2C8 substrate | 0.579 | CYP2C9 inhibitor | 0.853 |
| CYP2C9 substrate | 0.023 | CYP2D6 inhibitor | 0.807 |
| CYP2D6 substrate | 0.1 | CYP2E1 substrate | 0.255 |
| CYP3A4 inhibitor | 0.078 | CYP3A4 substrate | 0.251 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.732 | CL | 5.416 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.262 | Hepatotoxicity | 0.499 |
| Mutagenicity | 0.071 | Rat Oral Acute Toxicity | 0.886 |
| FDAMDD | 0.805 | Skin Sensitization | 0.981 |
| Carcinogenicity | 0.317 | Eye Corrosion | 0.078 |
| Eye Irritation | 0.967 | Respiratory Toxicity | 0.972 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.963 | IGC50 | 5.219 |
| LC50FM | 6.471 | LC50DM | 6.352 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.14 | NR-AR-LBD | 0.42 |
| NR-AhR | 0.01 | NR-Aromatase | 0.829 |
| NR-ER | 0.453 | NR-ER-LBD | 0.551 |
| NR-PPAR-gamma | 0.89 | SR-ARE | 0.95 |
| SR-ATAD5 | 0.513 | SR-HSE | 0.853 |
| SR-MMP | 0.985 | SR-p53 | 0.812 |
Similar covalent drugs
No similar covalent drugs found for this compound.