Compound information
- Natural Products
- ZC723844
- Molecular Formula
- C10H11ClO2
- Molecular Weight
- 198.044757272 g/mol
- Structure
-
- IUPAC Name
- 2-tert-butyl-5-chloro-1,4-benzoquinone
- InChI
- InChI=1S/C10H11ClO2/c1-10(2,3)6-4-9(13)7(11)5-8(6)12/h4-5H,1-3H3
- InChI Key
- SUGGUDYURYSBGN-UHFFFAOYSA-N
- SMILES
- CC(C)(C)C1=CC(=O)C(Cl)=CC1=O
- Source
- ZINC000003051904
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 | 0 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 2.809 |
| LogS | -2.987 | LogD | 2.879 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.224 | Pgp substrate | 0.002 |
| HIA | 0.965 | F20 % | 0.983 |
| F30 % | 0.873 | Caco-2 | -4.571 |
| MDCK | -4.409 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.984 | PPB | 91.263 |
| VD | 1.439 | Fu | 0.884 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.317 |
| CYP2A6 substrate | 0.49 | CYP2B6 substrate | 0.45 |
| CYP2C19 inhibitor | 0.918 | CYP2C19 substrate | 0.414 |
| CYP2C8 substrate | 0.519 | CYP2C9 inhibitor | 0.676 |
| CYP2C9 substrate | 0.066 | CYP2D6 inhibitor | 0.328 |
| CYP2D6 substrate | 0.056 | CYP2E1 substrate | 0.501 |
| CYP3A4 inhibitor | 0.173 | CYP3A4 substrate | 0.25 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.801 | CL | 8.865 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.076 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.473 | Rat Oral Acute Toxicity | 0.942 |
| FDAMDD | 0.297 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.978 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.961 | Respiratory Toxicity | 0.996 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.045 | IGC50 | 5.005 |
| LC50FM | 6.128 | LC50DM | 6.05 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.115 | NR-AR-LBD | 0.512 |
| NR-AhR | 0.097 | NR-Aromatase | 0.76 |
| NR-ER | 0.219 | NR-ER-LBD | 0.637 |
| NR-PPAR-gamma | 0.905 | SR-ARE | 0.963 |
| SR-ATAD5 | 0.593 | SR-HSE | 0.911 |
| SR-MMP | 0.983 | SR-p53 | 0.888 |
Similar covalent drugs
No similar covalent drugs found for this compound.