Compound information
- Natural Products
- ZC1649030
- Molecular Formula
- C9H7BrF3NO
- Molecular Weight
- 280.966310604 g/mol
- Structure
-
- IUPAC Name
- 2-bromo-N-[4-(trifluoromethyl)phenyl]acetamide
- InChI
- InChI=1S/C9H7BrF3NO/c10-5-8(15)14-7-3-1-6(2-4-7)9(11,12)13/h1-4H,5H2,(H,14,15)
- InChI Key
- FEOPWEWRBFPVKW-UHFFFAOYSA-N
- SMILES
- O=C(CBr)Nc1ccc(C(F)(F)F)cc1
- Source
- ZINC000002567032
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | 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 | 2.809 |
| LogS | -3.39 | LogD | 3.169 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.138 | Pgp substrate | 0.001 |
| HIA | 0.964 | F20 % | 0.992 |
| F30 % | 0.977 | Caco-2 | -4.719 |
| MDCK | -4.581 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.884 | PPB | 87.801 |
| VD | 3.642 | Fu | 1.232 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.634 |
| CYP2A6 substrate | 0.756 | CYP2B6 substrate | 0.565 |
| CYP2C19 inhibitor | 0.908 | CYP2C19 substrate | 0.8 |
| CYP2C8 substrate | 0.61 | CYP2C9 inhibitor | 0.256 |
| CYP2C9 substrate | 0.836 | CYP2D6 inhibitor | 0.051 |
| CYP2D6 substrate | 0.553 | CYP2E1 substrate | 0.625 |
| CYP3A4 inhibitor | 0.018 | CYP3A4 substrate | 0.981 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.142 | CL | 12.516 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.019 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.05 | Rat Oral Acute Toxicity | 0.925 |
| FDAMDD | 0.361 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.509 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.961 | Respiratory Toxicity | 0.989 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.191 | IGC50 | 4.54 |
| LC50FM | 4.843 | LC50DM | 6.25 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.391 | NR-AR-LBD | 0.288 |
| NR-AhR | 0.877 | NR-Aromatase | 0.073 |
| NR-ER | 0.61 | NR-ER-LBD | 0.485 |
| NR-PPAR-gamma | 0.855 | SR-ARE | 0.751 |
| SR-ATAD5 | 0.535 | SR-HSE | 0.526 |
| SR-MMP | 0.332 | SR-p53 | 0.847 |
Similar covalent drugs
No similar covalent drugs found for this compound.