Compound information
- Natural Products
- ZC723542
- Molecular Formula
- C9H4F3NO
- Molecular Weight
- 199.024498408 g/mol
- Structure
-
- IUPAC Name
- 4-(trifluoromethyl)benzoyl cyanide
- InChI
- InChI=1S/C9H4F3NO/c10-9(11,12)7-3-1-6(2-4-7)8(14)5-13/h1-4H
- InChI Key
- UNOHHRSTBDNSAW-UHFFFAOYSA-N
- SMILES
- N#CC(=O)c1ccc(C(F)(F)F)cc1
- Source
- ZINC000100174206
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 40.86 Å2 | LogP | 2.777 |
| LogS | -3.2 | LogD | 2.948 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.041 | Pgp substrate | 0.002 |
| HIA | 0.961 | F20 % | 0.993 |
| F30 % | 0.976 | Caco-2 | -4.426 |
| MDCK | -4.681 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.279 | PPB | 72.226 |
| VD | 3.897 | Fu | 1.413 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.479 |
| CYP2A6 substrate | 0.832 | CYP2B6 substrate | 0.674 |
| CYP2C19 inhibitor | 0.716 | CYP2C19 substrate | 0.8 |
| CYP2C8 substrate | 0.484 | CYP2C9 inhibitor | 0.623 |
| CYP2C9 substrate | 0.314 | CYP2D6 inhibitor | 0.013 |
| CYP2D6 substrate | 0.494 | CYP2E1 substrate | 0.598 |
| CYP3A4 inhibitor | 0.041 | CYP3A4 substrate | 0.299 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.346 | CL | 10.735 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.034 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.042 | Rat Oral Acute Toxicity | 0.442 |
| FDAMDD | 0.923 | Skin Sensitization | 0.011 |
| Carcinogenicity | 0.06 | Eye Corrosion | 0.876 |
| Eye Irritation | 0.972 | Respiratory Toxicity | 0.814 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.955 | IGC50 | 3.4 |
| LC50FM | 4.382 | LC50DM | 6.36 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.45 | NR-AR-LBD | 0.305 |
| NR-AhR | 0.025 | NR-Aromatase | 0.165 |
| NR-ER | 0.495 | NR-ER-LBD | 0.65 |
| NR-PPAR-gamma | 0.787 | SR-ARE | 0.431 |
| SR-ATAD5 | 0.477 | SR-HSE | 0.096 |
| SR-MMP | 0.134 | SR-p53 | 0.77 |
Similar covalent drugs
No similar covalent drugs found for this compound.