Compound information
- Natural Products
- ZC1079761
- Molecular Formula
- C9H8BrClO
- Molecular Weight
- 245.944704656 g/mol
- Structure
-
- IUPAC Name
- 1-bromo-3-(4-chlorophenyl)propan-2-one
- InChI
- InChI=1S/C9H8BrClO/c10-6-9(12)5-7-1-3-8(11)4-2-7/h1-4H,5-6H2
- InChI Key
- GLUIQHUZOIOCAA-UHFFFAOYSA-N
- SMILES
- O=C(CBr)Cc1ccc(Cl)cc1
- Source
- ZINC000034356253
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 | 2.697 |
| LogS | -2.975 | LogD | 2.149 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.487 | Pgp substrate | 0.002 |
| HIA | 0.965 | F20 % | 0.988 |
| F30 % | 0.84 | Caco-2 | -4.34 |
| MDCK | -4.799 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.978 | PPB | 22.676 |
| VD | 2.08 | Fu | 0.383 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.967 | CYP1A2 substrate | 0.609 |
| CYP2A6 substrate | 0.624 | CYP2B6 substrate | 0.724 |
| CYP2C19 inhibitor | 0.697 | CYP2C19 substrate | 0.852 |
| CYP2C8 substrate | 0.816 | CYP2C9 inhibitor | 0.146 |
| CYP2C9 substrate | 0.052 | CYP2D6 inhibitor | 0.286 |
| CYP2D6 substrate | 0.741 | CYP2E1 substrate | 0.238 |
| CYP3A4 inhibitor | 0.07 | CYP3A4 substrate | 0.137 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.66 | CL | 10.786 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.033 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.31 | Rat Oral Acute Toxicity | 0.258 |
| FDAMDD | 0.271 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.976 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.988 | Respiratory Toxicity | 0.987 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.038 | IGC50 | 5.836 |
| LC50FM | 5.216 | LC50DM | 5.729 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.089 | NR-AR-LBD | 0.655 |
| NR-AhR | 0.035 | NR-Aromatase | 0.037 |
| NR-ER | 0.273 | NR-ER-LBD | 0.267 |
| NR-PPAR-gamma | 0.806 | SR-ARE | 0.034 |
| SR-ATAD5 | 0.663 | SR-HSE | 0.244 |
| SR-MMP | 0.033 | SR-p53 | 0.064 |
Similar covalent drugs
No similar covalent drugs found for this compound.