Compound information
- Natural Products
- ZC1071692
- Molecular Formula
- C11H10F3NO
- Molecular Weight
- 229.0714486 g/mol
- Structure
-
- IUPAC Name
- N-[3-(1,1,2-trifluoroethyl)phenyl]prop-2-enamide
- InChI
- InChI=1S/C11H10F3NO/c1-2-10(16)15-9-5-3-4-8(6-9)11(13,14)7-12/h2-6H,1,7H2,(H,15,16)
- InChI Key
- ZAVLKCAWEMEDPR-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cccc(C(F)(F)CF)c1
- Source
- ZINC001776003582
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 3.018 |
| LogS | -3.559 | LogD | 2.879 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.049 | Pgp substrate | 0.062 |
| HIA | 0.963 | F20 % | 0.983 |
| F30 % | 0.702 | Caco-2 | -4.622 |
| MDCK | -4.615 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.727 | PPB | 86.926 |
| VD | 0.898 | Fu | 1.265 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.993 | CYP1A2 substrate | 0.681 |
| CYP2A6 substrate | 0.859 | CYP2B6 substrate | 0.717 |
| CYP2C19 inhibitor | 0.939 | CYP2C19 substrate | 0.829 |
| CYP2C8 substrate | 0.592 | CYP2C9 inhibitor | 0.664 |
| CYP2C9 substrate | 0.461 | CYP2D6 inhibitor | 0.554 |
| CYP2D6 substrate | 0.81 | CYP2E1 substrate | 0.972 |
| CYP3A4 inhibitor | 0.033 | CYP3A4 substrate | 0.831 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.229 | CL | 9.641 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.575 |
| FDAMDD | 0.695 | Skin Sensitization | 0.99 |
| Carcinogenicity | 0.325 | Eye Corrosion | 0.513 |
| Eye Irritation | 0.918 | Respiratory Toxicity | 0.934 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.962 | IGC50 | 3.293 |
| LC50FM | 4.61 | LC50DM | 5.324 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.203 | NR-AR-LBD | 0.222 |
| NR-AhR | 0.322 | NR-Aromatase | 0.195 |
| NR-ER | 0.524 | NR-ER-LBD | 0.44 |
| NR-PPAR-gamma | 0.813 | SR-ARE | 0.812 |
| SR-ATAD5 | 0.544 | SR-HSE | 0.165 |
| SR-MMP | 0.684 | SR-p53 | 0.806 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.