Compound information
- Natural Products
- ZC1649197
- Molecular Formula
- C10H9BrF3NO
- Molecular Weight
- 294.981960668 g/mol
- Structure
-
- IUPAC Name
- (2R)-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-/m1/s1
- InChI Key
- NMAQEVYCJBKRDV-ZCFIWIBFSA-N
- SMILES
- C[C@@H](Br)C(=O)Nc1cccc(C(F)(F)F)c1
- Source
- ZINC000058863943
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 | 3.448 |
| LogS | -3.917 | LogD | 3.651 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.122 | Pgp substrate | 0.01 |
| HIA | 0.965 | F20 % | 0.989 |
| F30 % | 0.979 | Caco-2 | -4.734 |
| MDCK | -4.726 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.519 | PPB | 85.627 |
| VD | 2.464 | Fu | 1.5 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.752 |
| CYP2A6 substrate | 0.875 | CYP2B6 substrate | 0.678 |
| CYP2C19 inhibitor | 0.978 | CYP2C19 substrate | 0.817 |
| CYP2C8 substrate | 0.576 | CYP2C9 inhibitor | 0.643 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.823 |
| CYP2D6 substrate | 0.52 | CYP2E1 substrate | 0.97 |
| CYP3A4 inhibitor | 0.347 | CYP3A4 substrate | 0.964 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.192 | CL | 12.159 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.047 | Rat Oral Acute Toxicity | 0.207 |
| FDAMDD | 0.279 | Skin Sensitization | 0.388 |
| Carcinogenicity | 0.02 | Eye Corrosion | 0.958 |
| Eye Irritation | 0.844 | Respiratory Toxicity | 0.929 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.312 | IGC50 | 3.921 |
| LC50FM | 4.805 | LC50DM | 6.882 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.362 | NR-AR-LBD | 0.271 |
| NR-AhR | 0.462 | NR-Aromatase | 0.116 |
| NR-ER | 0.295 | NR-ER-LBD | 0.38 |
| NR-PPAR-gamma | 0.567 | SR-ARE | 0.253 |
| SR-ATAD5 | 0.417 | SR-HSE | 0.048 |
| SR-MMP | 0.054 | SR-p53 | 0.368 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.