Compound information
- Natural Products
- ZC2086952
- Molecular Formula
- C10H7BrF3NO
- Molecular Weight
- 292.966310604 g/mol
- Structure
-
- IUPAC Name
- N-[3-bromo-5-(trifluoromethyl)phenyl]prop-2-enamide
- InChI
- InChI=1S/C10H7BrF3NO/c1-2-9(16)15-8-4-6(10(12,13)14)3-7(11)5-8/h2-5H,1H2,(H,15,16)
- InChI Key
- MARNNOAXGFTKOX-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cc(Br)cc(C(F)(F)F)c1
- Source
- ZINC000083851934
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 3.883 |
| LogS | -4.324 | LogD | 3.753 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.22 | Pgp substrate | 0.084 |
| HIA | 0.966 | F20 % | 0.721 |
| F30 % | 0.753 | Caco-2 | -4.929 |
| MDCK | -4.99 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.445 | PPB | 98.411 |
| VD | 0.887 | Fu | 1.589 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.644 |
| CYP2A6 substrate | 0.805 | CYP2B6 substrate | 0.439 |
| CYP2C19 inhibitor | 0.941 | CYP2C19 substrate | 0.784 |
| CYP2C8 substrate | 0.523 | CYP2C9 inhibitor | 0.786 |
| CYP2C9 substrate | 0.039 | CYP2D6 inhibitor | 0.473 |
| CYP2D6 substrate | 0.296 | CYP2E1 substrate | 0.402 |
| CYP3A4 inhibitor | 0.218 | CYP3A4 substrate | 0.915 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.196 | CL | 9.464 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.208 |
| FDAMDD | 0.748 | Skin Sensitization | 0.745 |
| Carcinogenicity | 0.01 | Eye Corrosion | 0.86 |
| Eye Irritation | 0.915 | Respiratory Toxicity | 0.359 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.693 | IGC50 | 4.154 |
| LC50FM | 5.48 | LC50DM | 6.999 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.253 | NR-AR-LBD | 0.307 |
| NR-AhR | 0.616 | NR-Aromatase | 0.149 |
| NR-ER | 0.447 | NR-ER-LBD | 0.401 |
| NR-PPAR-gamma | 0.871 | SR-ARE | 0.752 |
| SR-ATAD5 | 0.495 | SR-HSE | 0.304 |
| SR-MMP | 0.789 | SR-p53 | 0.84 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.