Compound information
- Natural Products
- ZC1115233
- Molecular Formula
- C12H7F3N2O
- Molecular Weight
- 252.051047504 g/mol
- Structure
-
- IUPAC Name
- 2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]propanedinitrile
- InChI
- InChI=1S/C12H7F3N2O/c13-12(14,15)10-3-1-9(2-4-10)11(18)5-8(6-16)7-17/h1-4,8H,5H2
- InChI Key
- CWFDAAVYVKTGLR-UHFFFAOYSA-N
- SMILES
- N#CC(C#N)CC(=O)c1ccc(C(F)(F)F)cc1
- Source
- ZINC000051951648
Warheads
- Nitrile
-
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 64.65 Å2 | LogP | 3.6 |
| LogS | -3.604 | LogD | 2.776 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.102 | Pgp substrate | 0.023 |
| HIA | 0.977 | F20 % | 0.987 |
| F30 % | 0.04 | Caco-2 | -4.27 |
| MDCK | -4.745 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.504 | PPB | 43.775 |
| VD | 1.037 | Fu | 0.635 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.453 |
| CYP2A6 substrate | 0.769 | CYP2B6 substrate | 0.666 |
| CYP2C19 inhibitor | 0.733 | CYP2C19 substrate | 0.794 |
| CYP2C8 substrate | 0.501 | CYP2C9 inhibitor | 0.8 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.009 |
| CYP2D6 substrate | 0.56 | CYP2E1 substrate | 0.257 |
| CYP3A4 inhibitor | 0.649 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.244 | CL | 7.681 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.149 | Hepatotoxicity | 0.982 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.857 |
| FDAMDD | 0.984 | Skin Sensitization | 0.817 |
| Carcinogenicity | 0.074 | Eye Corrosion | 0.807 |
| Eye Irritation | 0.952 | Respiratory Toxicity | 0.998 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.348 | IGC50 | 3.486 |
| LC50FM | 6.708 | LC50DM | 7.947 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.234 | NR-AR-LBD | 0.437 |
| NR-AhR | 0.052 | NR-Aromatase | 0.029 |
| NR-ER | 0.256 | NR-ER-LBD | 0.51 |
| NR-PPAR-gamma | 0.449 | SR-ARE | 0.687 |
| SR-ATAD5 | 0.532 | SR-HSE | 0.84 |
| SR-MMP | 0.03 | SR-p53 | 0.616 |
Similar covalent drugs
No similar covalent drugs found for this compound.