Compound information
- Natural Products
- ZC397792
- Molecular Formula
- C10H8F3NO
- Molecular Weight
- 215.055798536 g/mol
- Structure
-
- IUPAC Name
- N-[(3,4,5-trifluorophenyl)methyl]prop-2-enamide
- InChI
- InChI=1S/C10H8F3NO/c1-2-9(15)14-5-6-3-7(11)10(13)8(12)4-6/h2-4H,1,5H2,(H,14,15)
- InChI Key
- ZEPZBJDICFWGQX-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1cc(F)c(F)c(F)c1
- Source
- ZINC001875367640
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 2.099 |
| LogS | -3.037 | LogD | 2.45 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.933 | Pgp substrate | 0.265 |
| HIA | 0.962 | F20 % | 0.987 |
| F30 % | 0.471 | Caco-2 | -4.607 |
| MDCK | -4.75 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.724 | PPB | 83.18 |
| VD | 1.706 | Fu | 0.592 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.864 | CYP1A2 substrate | 0.793 |
| CYP2A6 substrate | 0.733 | CYP2B6 substrate | 0.676 |
| CYP2C19 inhibitor | 0.838 | CYP2C19 substrate | 0.828 |
| CYP2C8 substrate | 0.618 | CYP2C9 inhibitor | 0.277 |
| CYP2C9 substrate | 0.987 | CYP2D6 inhibitor | 0.022 |
| CYP2D6 substrate | 0.453 | CYP2E1 substrate | 0.796 |
| CYP3A4 inhibitor | 0.108 | CYP3A4 substrate | 0.979 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.311 | CL | 8.24 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.19 | Rat Oral Acute Toxicity | 0.022 |
| FDAMDD | 0.574 | Skin Sensitization | 0.337 |
| Carcinogenicity | 0.465 | Eye Corrosion | 0.023 |
| Eye Irritation | 0.958 | Respiratory Toxicity | 0.146 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.038 | IGC50 | 3.361 |
| LC50FM | 4.35 | LC50DM | 6.313 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.216 | NR-AR-LBD | 0.264 |
| NR-AhR | 0.008 | NR-Aromatase | 0.07 |
| NR-ER | 0.257 | NR-ER-LBD | 0.305 |
| NR-PPAR-gamma | 0.512 | SR-ARE | 0.26 |
| SR-ATAD5 | 0.401 | SR-HSE | 0.07 |
| SR-MMP | 0.013 | SR-p53 | 0.019 |
Similar covalent drugs
No similar covalent drugs found for this compound.