Compound information
- Natural Products
- ZC1649431
- Molecular Formula
- C10H9BrF3NO
- Molecular Weight
- 294.981960668 g/mol
- Structure
-
- IUPAC Name
- (2S)-2-bromo-N-[3-(trifluoromethyl)phenyl]propanamide
- InChI
- InChI=1S/C10H9BrF3NO/c1-6(11)9(16)15-8-4-2-3-7(5-8)10(12,13)14/h2-6H,1H3,(H,15,16)/t6-/m0/s1
- InChI Key
- NMAQEVYCJBKRDV-LURJTMIESA-N
- SMILES
- C[C@H](Br)C(=O)Nc1cccc(C(F)(F)F)c1
- Source
- ZINC000058863939
Warheads
- Halohydrocarbon
-
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 | 3.479 |
| LogS | -4.163 | LogD | 3.617 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.132 | Pgp substrate | 0.003 |
| HIA | 0.968 | F20 % | 0.987 |
| F30 % | 0.976 | Caco-2 | -4.85 |
| MDCK | -4.812 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.12 | PPB | 79.993 |
| VD | 3.056 | Fu | 1.528 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.674 |
| CYP2A6 substrate | 0.852 | CYP2B6 substrate | 0.728 |
| CYP2C19 inhibitor | 0.668 | CYP2C19 substrate | 0.906 |
| CYP2C8 substrate | 0.577 | CYP2C9 inhibitor | 0.648 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.16 |
| CYP2D6 substrate | 0.663 | CYP2E1 substrate | 0.706 |
| CYP3A4 inhibitor | 0.294 | CYP3A4 substrate | 0.941 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.214 | CL | 12.805 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.014 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.086 | Rat Oral Acute Toxicity | 0.155 |
| FDAMDD | 0.277 | Skin Sensitization | 0.097 |
| Carcinogenicity | 0.052 | Eye Corrosion | 0.969 |
| Eye Irritation | 0.781 | Respiratory Toxicity | 0.936 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.185 | IGC50 | 3.944 |
| LC50FM | 4.632 | LC50DM | 7.324 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.332 | NR-AR-LBD | 0.264 |
| NR-AhR | 0.757 | NR-Aromatase | 0.151 |
| NR-ER | 0.379 | NR-ER-LBD | 0.391 |
| NR-PPAR-gamma | 0.704 | SR-ARE | 0.143 |
| SR-ATAD5 | 0.445 | SR-HSE | 0.101 |
| SR-MMP | 0.106 | SR-p53 | 0.582 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.