Compound information
- Natural Products
- ZC738520
- Molecular Formula
- C11H6F3NO2
- Molecular Weight
- 241.035063092 g/mol
- Structure
-
- IUPAC Name
- 3-(4,4,4-trifluoro-3-oxo-butanoyl)benzonitrile
- InChI
- InChI=1S/C11H6F3NO2/c12-11(13,14)10(17)5-9(16)8-3-1-2-7(4-8)6-15/h1-4H,5H2
- InChI Key
- HKPJYOVSKNWMEY-UHFFFAOYSA-N
- SMILES
- N#Cc1cccc(C(=O)CC(=O)C(F)(F)F)c1
- Source
- ZINC000112181820
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 57.93 Å2 | LogP | 1.709 |
| LogS | -3.468 | LogD | 1.788 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.045 | Pgp substrate | 0.002 |
| HIA | 0.978 | F20 % | 0.991 |
| F30 % | 0.953 | Caco-2 | -4.442 |
| MDCK | -4.763 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.912 | PPB | 30.253 |
| VD | 1.378 | Fu | 0.901 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.989 | CYP1A2 substrate | 0.512 |
| CYP2A6 substrate | 0.742 | CYP2B6 substrate | 0.769 |
| CYP2C19 inhibitor | 0.621 | CYP2C19 substrate | 0.85 |
| CYP2C8 substrate | 0.578 | CYP2C9 inhibitor | 0.115 |
| CYP2C9 substrate | 0.379 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.157 | CYP2E1 substrate | 0.515 |
| CYP3A4 inhibitor | 0.021 | CYP3A4 substrate | 0.411 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.832 | CL | 9.141 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.061 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.218 | Rat Oral Acute Toxicity | 0.799 |
| FDAMDD | 0.942 | Skin Sensitization | 0.966 |
| Carcinogenicity | 0.125 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.946 | Respiratory Toxicity | 0.92 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.433 | IGC50 | 3.715 |
| LC50FM | 4.69 | LC50DM | 4.894 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.676 | NR-AR-LBD | 0.345 |
| NR-AhR | 0.008 | NR-Aromatase | 0.103 |
| NR-ER | 0.514 | NR-ER-LBD | 0.488 |
| NR-PPAR-gamma | 0.789 | SR-ARE | 0.018 |
| SR-ATAD5 | 0.59 | SR-HSE | 0.108 |
| SR-MMP | 0.91 | SR-p53 | 0.675 |
Similar covalent drugs
No similar covalent drugs found for this compound.