Compound information
- Natural Products
- ZC2162366
- Molecular Formula
- C10H7BrF3NO
- Molecular Weight
- 292.966310604 g/mol
- Structure
-
- IUPAC Name
- N-[2-bromo-5-(trifluoromethyl)phenyl]prop-2-enamide
- InChI
- InChI=1S/C10H7BrF3NO/c1-2-9(16)15-8-5-6(10(12,13)14)3-4-7(8)11/h2-5H,1H2,(H,15,16)
- InChI Key
- KTMOHVCQFVUEHG-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cc(C(F)(F)F)ccc1Br
- Source
- ZINC000236143599
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 | 3.536 |
| LogS | -4.522 | LogD | 3.701 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.112 | Pgp substrate | 0.386 |
| HIA | 0.956 | F20 % | 0.992 |
| F30 % | 0.941 | Caco-2 | -4.66 |
| MDCK | -4.678 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.047 | PPB | 97.555 |
| VD | 2.435 | Fu | 1.513 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.677 |
| CYP2A6 substrate | 0.783 | CYP2B6 substrate | 0.634 |
| CYP2C19 inhibitor | 0.903 | CYP2C19 substrate | 0.785 |
| CYP2C8 substrate | 0.588 | CYP2C9 inhibitor | 0.258 |
| CYP2C9 substrate | 0.897 | CYP2D6 inhibitor | 0.073 |
| CYP2D6 substrate | 0.871 | CYP2E1 substrate | 0.927 |
| CYP3A4 inhibitor | 0.015 | CYP3A4 substrate | 0.975 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.172 | CL | 9.264 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.983 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.233 |
| FDAMDD | 0.824 | Skin Sensitization | 0.43 |
| Carcinogenicity | 0.006 | Eye Corrosion | 0.426 |
| Eye Irritation | 0.837 | Respiratory Toxicity | 0.752 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.31 | IGC50 | 3.875 |
| LC50FM | 5.381 | LC50DM | 7.245 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.22 | NR-AR-LBD | 0.324 |
| NR-AhR | 0.568 | NR-Aromatase | 0.149 |
| NR-ER | 0.439 | NR-ER-LBD | 0.482 |
| NR-PPAR-gamma | 0.885 | SR-ARE | 0.692 |
| SR-ATAD5 | 0.513 | SR-HSE | 0.469 |
| SR-MMP | 0.501 | SR-p53 | 0.857 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.