Compound information
- Natural Products
- ZC1662512
- Molecular Formula
- C10H8BrF3O
- Molecular Weight
- 279.971061636 g/mol
- Structure
-
- IUPAC Name
- 1-bromo-3-[4-(trifluoromethyl)phenyl]propan-2-one
- InChI
- InChI=1S/C10H8BrF3O/c11-6-9(15)5-7-1-3-8(4-2-7)10(12,13)14/h1-4H,5-6H2
- InChI Key
- QVJFVYGTRGRYPM-UHFFFAOYSA-N
- SMILES
- O=C(CBr)Cc1ccc(C(F)(F)F)cc1
- Source
- ZINC000084193884
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 2.969 |
| LogS | -3.261 | LogD | 2.738 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.682 | Pgp substrate | 0.013 |
| HIA | 0.975 | F20 % | 0.99 |
| F30 % | 0.953 | Caco-2 | -4.34 |
| MDCK | -4.946 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.987 | PPB | 33.026 |
| VD | 2.854 | Fu | 0.776 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.989 | CYP1A2 substrate | 0.505 |
| CYP2A6 substrate | 0.559 | CYP2B6 substrate | 0.606 |
| CYP2C19 inhibitor | 0.637 | CYP2C19 substrate | 0.786 |
| CYP2C8 substrate | 0.507 | CYP2C9 inhibitor | 0.08 |
| CYP2C9 substrate | 0.019 | CYP2D6 inhibitor | 0.029 |
| CYP2D6 substrate | 0.309 | CYP2E1 substrate | 0.216 |
| CYP3A4 inhibitor | 0.046 | CYP3A4 substrate | 0.438 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.173 | CL | 12.266 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.011 | Hepatotoxicity | 0.988 |
| Mutagenicity | 0.474 | Rat Oral Acute Toxicity | 0.29 |
| FDAMDD | 0.657 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.982 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.966 | Respiratory Toxicity | 0.99 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.497 | IGC50 | 6.004 |
| LC50FM | 5.532 | LC50DM | 6.885 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.143 | NR-AR-LBD | 0.449 |
| NR-AhR | 0.071 | NR-Aromatase | 0.045 |
| NR-ER | 0.344 | NR-ER-LBD | 0.329 |
| NR-PPAR-gamma | 0.873 | SR-ARE | 0.046 |
| SR-ATAD5 | 0.531 | SR-HSE | 0.183 |
| SR-MMP | 0.032 | SR-p53 | 0.257 |
Similar covalent drugs
No similar covalent drugs found for this compound.