Compound information
- Natural Products
- ZC726137
- Molecular Formula
- C9H8ClFO
- Molecular Weight
- 186.024770776 g/mol
- Structure
-
- IUPAC Name
- 1-chloro-3-(4-fluorophenyl)propan-2-one
- InChI
- InChI=1S/C9H8ClFO/c10-6-9(12)5-7-1-3-8(11)4-2-7/h1-4H,5-6H2
- InChI Key
- JFXDUAWJIMUJQN-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Cc1ccc(F)cc1
- Source
- ZINC000019436014
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 | 1.973 |
| LogS | -2.139 | LogD | 1.499 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.081 | Pgp substrate | 0.002 |
| HIA | 0.965 | F20 % | 0.991 |
| F30 % | 0.968 | Caco-2 | -4.36 |
| MDCK | -4.847 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.968 | PPB | 16.952 |
| VD | 2.581 | Fu | 0.252 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.916 | CYP1A2 substrate | 0.584 |
| CYP2A6 substrate | 0.631 | CYP2B6 substrate | 0.715 |
| CYP2C19 inhibitor | 0.359 | CYP2C19 substrate | 0.842 |
| CYP2C8 substrate | 0.805 | CYP2C9 inhibitor | 0.078 |
| CYP2C9 substrate | 0.047 | CYP2D6 inhibitor | 0.086 |
| CYP2D6 substrate | 0.755 | CYP2E1 substrate | 0.273 |
| CYP3A4 inhibitor | 0.042 | CYP3A4 substrate | 0.195 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.488 | CL | 12.769 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.008 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.077 | Rat Oral Acute Toxicity | 0.082 |
| FDAMDD | 0.273 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.344 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.984 | Respiratory Toxicity | 0.984 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.681 | IGC50 | 4.043 |
| LC50FM | 4.36 | LC50DM | 4.255 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.13 | NR-AR-LBD | 0.968 |
| NR-AhR | 0.018 | NR-Aromatase | 0.035 |
| NR-ER | 0.306 | NR-ER-LBD | 0.463 |
| NR-PPAR-gamma | 0.945 | SR-ARE | 0.792 |
| SR-ATAD5 | 0.85 | SR-HSE | 0.722 |
| SR-MMP | 0.023 | SR-p53 | 0.503 |
Similar covalent drugs
No similar covalent drugs found for this compound.