Compound information
- Natural Products
- ZC1061210
- Molecular Formula
- C9H6F3N
- Molecular Weight
- 185.045233852 g/mol
- Structure
-
- IUPAC Name
- 2-[3-(trifluoromethyl)phenyl]acetonitrile
- InChI
- InChI=1S/C9H6F3N/c10-9(11,12)8-3-1-2-7(6-8)4-5-13/h1-3,6H,4H2
- InChI Key
- JOIYKSLWXLFGGR-UHFFFAOYSA-N
- SMILES
- N#CCc1cccc(C(F)(F)F)c1
- Source
- ZINC000000164848
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 23.79 Å2 | LogP | 2.361 |
| LogS | -3.098 | LogD | 3.192 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.19 | Pgp substrate | 0.597 |
| HIA | 0.965 | F20 % | 0.939 |
| F30 % | 0.974 | Caco-2 | -4.376 |
| MDCK | -4.764 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.988 | PPB | 85.66 |
| VD | 1.438 | Fu | 1.072 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.767 |
| CYP2A6 substrate | 0.82 | CYP2B6 substrate | 0.674 |
| CYP2C19 inhibitor | 0.897 | CYP2C19 substrate | 0.786 |
| CYP2C8 substrate | 0.46 | CYP2C9 inhibitor | 0.125 |
| CYP2C9 substrate | 0.027 | CYP2D6 inhibitor | 0.043 |
| CYP2D6 substrate | 0.64 | CYP2E1 substrate | 0.796 |
| CYP3A4 inhibitor | 0.186 | CYP3A4 substrate | 0.699 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.357 | CL | 9.432 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.244 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.671 |
| FDAMDD | 0.841 | Skin Sensitization | 0.69 |
| Carcinogenicity | 0.139 | Eye Corrosion | 0.982 |
| Eye Irritation | 0.974 | Respiratory Toxicity | 0.972 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.292 | IGC50 | 3.779 |
| LC50FM | 3.608 | LC50DM | 5.549 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.22 | NR-AR-LBD | 0.286 |
| NR-AhR | 0.012 | NR-Aromatase | 0.046 |
| NR-ER | 0.197 | NR-ER-LBD | 0.332 |
| NR-PPAR-gamma | 0.317 | SR-ARE | 0.014 |
| SR-ATAD5 | 0.383 | SR-HSE | 0.088 |
| SR-MMP | 0.006 | SR-p53 | 0.027 |
Similar covalent drugs
No similar covalent drugs found for this compound.