Compound information
- Natural Products
- ZC1114901
- Molecular Formula
- C13H7F3O2
- Molecular Weight
- 252.039814124 g/mol
- Structure
-
- IUPAC Name
- 2-[4-(trifluoromethyl)phenyl]-1,4-benzoquinone
- InChI
- InChI=1S/C13H7F3O2/c14-13(15,16)9-3-1-8(2-4-9)11-7-10(17)5-6-12(11)18/h1-7H
- InChI Key
- HWIOXUJZQKEBHP-UHFFFAOYSA-N
- SMILES
- O=C1C=CC(=O)C(c2ccc(C(F)(F)F)cc2)=C1
- Source
- ZINC000103690840
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 2.891 |
| LogS | -3.589 | LogD | 3.261 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.145 | Pgp substrate | 0.021 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.975 | Caco-2 | -4.724 |
| MDCK | -4.568 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.723 | PPB | 88.66 |
| VD | 2.192 | Fu | 1.579 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.978 | CYP1A2 substrate | 0.474 |
| CYP2A6 substrate | 0.542 | CYP2B6 substrate | 0.619 |
| CYP2C19 inhibitor | 0.768 | CYP2C19 substrate | 0.751 |
| CYP2C8 substrate | 0.496 | CYP2C9 inhibitor | 0.907 |
| CYP2C9 substrate | 0.099 | CYP2D6 inhibitor | 0.618 |
| CYP2D6 substrate | 0.292 | CYP2E1 substrate | 0.315 |
| CYP3A4 inhibitor | 0.06 | CYP3A4 substrate | 0.368 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.37 | CL | 8.001 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.415 | Hepatotoxicity | 0.296 |
| Mutagenicity | 0.041 | Rat Oral Acute Toxicity | 0.88 |
| FDAMDD | 0.944 | Skin Sensitization | 0.908 |
| Carcinogenicity | 0.232 | Eye Corrosion | 0.549 |
| Eye Irritation | 0.977 | Respiratory Toxicity | 0.981 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.085 | IGC50 | 5.076 |
| LC50FM | 6.404 | LC50DM | 6.924 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.275 | NR-AR-LBD | 0.456 |
| NR-AhR | 0.092 | NR-Aromatase | 0.878 |
| NR-ER | 0.532 | NR-ER-LBD | 0.629 |
| NR-PPAR-gamma | 0.912 | SR-ARE | 0.947 |
| SR-ATAD5 | 0.493 | SR-HSE | 0.878 |
| SR-MMP | 0.984 | SR-p53 | 0.896 |
Similar covalent drugs
No similar covalent drugs found for this compound.