Compound information
- Natural Products
- ZC1626408
- Molecular Formula
- C16H16O2
- Molecular Weight
- 240.115029752 g/mol
- Structure
-
- IUPAC Name
- 2-(4-tert-butylphenyl)-1,4-benzoquinone
- InChI
- InChI=1S/C16H16O2/c1-16(2,3)12-6-4-11(5-7-12)14-10-13(17)8-9-15(14)18/h4-10H,1-3H3
- InChI Key
- SCUOUOWVWSYIFH-UHFFFAOYSA-N
- SMILES
- CC(C)(C)c1ccc(C2=CC(=O)C=CC2=O)cc1
- Source
- ZINC000103690876
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 3.37 |
| LogS | -4.374 | LogD | 3.461 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.215 | Pgp substrate | 0.96 |
| HIA | 0.967 | F20 % | 0.742 |
| F30 % | 0.451 | Caco-2 | -4.761 |
| MDCK | -4.421 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.946 | PPB | 89.796 |
| VD | 1.215 | Fu | 1.129 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.929 | CYP1A2 substrate | 0.34 |
| CYP2A6 substrate | 0.406 | CYP2B6 substrate | 0.563 |
| CYP2C19 inhibitor | 0.829 | CYP2C19 substrate | 0.653 |
| CYP2C8 substrate | 0.518 | CYP2C9 inhibitor | 0.923 |
| CYP2C9 substrate | 0.058 | CYP2D6 inhibitor | 0.596 |
| CYP2D6 substrate | 0.095 | CYP2E1 substrate | 0.302 |
| CYP3A4 inhibitor | 0.036 | CYP3A4 substrate | 0.547 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.665 | CL | 5.936 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.343 | Hepatotoxicity | 0.888 |
| Mutagenicity | 0.272 | Rat Oral Acute Toxicity | 0.957 |
| FDAMDD | 0.889 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.322 | Eye Corrosion | 0.925 |
| Eye Irritation | 0.968 | Respiratory Toxicity | 0.989 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.993 | IGC50 | 5.244 |
| LC50FM | 6.808 | LC50DM | 6.661 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.173 | NR-AR-LBD | 0.481 |
| NR-AhR | 0.072 | NR-Aromatase | 0.856 |
| NR-ER | 0.529 | NR-ER-LBD | 0.649 |
| NR-PPAR-gamma | 0.913 | SR-ARE | 0.944 |
| SR-ATAD5 | 0.474 | SR-HSE | 0.877 |
| SR-MMP | 0.988 | SR-p53 | 0.854 |
Similar covalent drugs
No similar covalent drugs found for this compound.