Compound information
- Natural Products
- ZC748374
- Molecular Formula
- C9H8BrFO
- Molecular Weight
- 229.974255196 g/mol
- Structure
-
- IUPAC Name
- 1-bromo-3-(4-fluorophenyl)propan-2-one
- InChI
- InChI=1S/C9H8BrFO/c10-6-9(12)5-7-1-3-8(11)4-2-7/h1-4H,5-6H2
- InChI Key
- QDJUSRTUXULGIV-UHFFFAOYSA-N
- SMILES
- O=C(CBr)Cc1ccc(F)cc1
- Source
- ZINC000084199246
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 2.13 |
| LogS | -2.258 | LogD | 1.647 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.537 | Pgp substrate | 0.002 |
| HIA | 0.97 | F20 % | 0.989 |
| F30 % | 0.94 | Caco-2 | -4.329 |
| MDCK | -4.778 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.957 | PPB | 19.705 |
| VD | 1.809 | Fu | 0.14 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.906 | CYP1A2 substrate | 0.585 |
| CYP2A6 substrate | 0.623 | CYP2B6 substrate | 0.717 |
| CYP2C19 inhibitor | 0.383 | CYP2C19 substrate | 0.839 |
| CYP2C8 substrate | 0.801 | CYP2C9 inhibitor | 0.069 |
| CYP2C9 substrate | 0.038 | CYP2D6 inhibitor | 0.059 |
| CYP2D6 substrate | 0.74 | CYP2E1 substrate | 0.242 |
| CYP3A4 inhibitor | 0.042 | CYP3A4 substrate | 0.113 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.494 | CL | 11.754 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.208 | Rat Oral Acute Toxicity | 0.21 |
| FDAMDD | 0.329 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.987 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.987 | Respiratory Toxicity | 0.983 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.168 | IGC50 | 5.676 |
| LC50FM | 5.076 | LC50DM | 5.966 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.093 | NR-AR-LBD | 0.63 |
| NR-AhR | 0.031 | NR-Aromatase | 0.038 |
| NR-ER | 0.26 | NR-ER-LBD | 0.254 |
| NR-PPAR-gamma | 0.788 | SR-ARE | 0.034 |
| SR-ATAD5 | 0.629 | SR-HSE | 0.125 |
| SR-MMP | 0.019 | SR-p53 | 0.03 |
Similar covalent drugs
No similar covalent drugs found for this compound.