Compound information
- Natural Products
- ZC1728933
- Molecular Formula
- C12H11F4NO
- Molecular Weight
- 261.077676852 g/mol
- Structure
-
- IUPAC Name
- N-[[4-[(1S)-1,2,2,2-tetrafluoroethyl]phenyl]methyl]prop-2-enamide
- InChI
- InChI=1S/C12H11F4NO/c1-2-10(18)17-7-8-3-5-9(6-4-8)11(13)12(14,15)16/h2-6,11H,1,7H2,(H,17,18)/t11-/m0/s1
- InChI Key
- XEUHGBVASBMCOP-NSHDSACASA-N
- SMILES
- C=CC(=O)NCc1ccc([C@H](F)C(F)(F)F)cc1
- Source
- ZINC001776006851
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 3.183 |
| LogS | -3.798 | LogD | 3.167 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.03 | Pgp substrate | 0.925 |
| HIA | 0.965 | F20 % | 0.983 |
| F30 % | 0.81 | Caco-2 | -4.543 |
| MDCK | -4.822 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.602 | PPB | 76.942 |
| VD | 2.133 | Fu | 1.139 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.877 | CYP1A2 substrate | 0.586 |
| CYP2A6 substrate | 0.59 | CYP2B6 substrate | 0.616 |
| CYP2C19 inhibitor | 0.63 | CYP2C19 substrate | 0.935 |
| CYP2C8 substrate | 0.757 | CYP2C9 inhibitor | 0.598 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.948 | CYP2E1 substrate | 0.742 |
| CYP3A4 inhibitor | 0.085 | CYP3A4 substrate | 0.954 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.364 | CL | 9.209 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.016 | Hepatotoxicity | 0.866 |
| Mutagenicity | 0.031 | Rat Oral Acute Toxicity | 0.137 |
| FDAMDD | 0.876 | Skin Sensitization | 0.028 |
| Carcinogenicity | 0.153 | Eye Corrosion | 0.039 |
| Eye Irritation | 0.959 | Respiratory Toxicity | 0.703 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.446 | IGC50 | 3.323 |
| LC50FM | 5.132 | LC50DM | 6.742 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.138 | NR-AR-LBD | 0.278 |
| NR-AhR | 0.005 | NR-Aromatase | 0.042 |
| NR-ER | 0.243 | NR-ER-LBD | 0.36 |
| NR-PPAR-gamma | 0.69 | SR-ARE | 0.061 |
| SR-ATAD5 | 0.42 | SR-HSE | 0.123 |
| SR-MMP | 0.045 | SR-p53 | 0.253 |
Similar covalent drugs
No similar covalent drugs found for this compound.