Compound information
- Natural Products
- ZC1069125
- Molecular Formula
- C10H6F3NO
- Molecular Weight
- 213.040148472 g/mol
- Structure
-
- IUPAC Name
- 3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile
- InChI
- InChI=1S/C10H6F3NO/c11-10(12,13)8-3-1-7(2-4-8)9(15)5-6-14/h1-4H,5H2
- InChI Key
- FSYIJSKUDBUEQZ-UHFFFAOYSA-N
- SMILES
- N#CCC(=O)c1ccc(C(F)(F)F)cc1
- Source
- ZINC000002579790
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 40.86 Å2 | LogP | 2.233 |
| LogS | -3.34 | LogD | 2.57 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.043 | Pgp substrate | 0.935 |
| HIA | 0.968 | F20 % | 0.956 |
| F30 % | 0.979 | Caco-2 | -4.368 |
| MDCK | -4.642 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.991 | PPB | 56.804 |
| VD | 1.213 | Fu | 0.891 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.543 |
| CYP2A6 substrate | 0.782 | CYP2B6 substrate | 0.666 |
| CYP2C19 inhibitor | 0.678 | CYP2C19 substrate | 0.81 |
| CYP2C8 substrate | 0.544 | CYP2C9 inhibitor | 0.073 |
| CYP2C9 substrate | 0.171 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.572 | CYP2E1 substrate | 0.227 |
| CYP3A4 inhibitor | 0.2 | CYP3A4 substrate | 0.887 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.361 | CL | 9.411 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.721 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.845 |
| FDAMDD | 0.753 | Skin Sensitization | 0.881 |
| Carcinogenicity | 0.58 | Eye Corrosion | 0.982 |
| Eye Irritation | 0.966 | Respiratory Toxicity | 0.991 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.469 | IGC50 | 3.358 |
| LC50FM | 4.559 | LC50DM | 5.83 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.175 | NR-AR-LBD | 0.326 |
| NR-AhR | 0.323 | NR-Aromatase | 0.037 |
| NR-ER | 0.321 | NR-ER-LBD | 0.554 |
| NR-PPAR-gamma | 0.539 | SR-ARE | 0.06 |
| SR-ATAD5 | 0.472 | SR-HSE | 0.126 |
| SR-MMP | 0.01 | SR-p53 | 0.535 |
Similar covalent drugs
No similar covalent drugs found for this compound.