Compound information
- Natural Products
- NACP128782
- Molecular Formula
- C8H6ClF2NO
- Molecular Weight
- 205.010597932 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-(2,4-difluorophenyl)acetamide
- InChI
- InChI=1S/C8H6ClF2NO/c9-4-8(13)12-7-2-1-5(10)3-6(7)11/h1-3H,4H2,(H,12,13)
- InChI Key
- TUPPVAAGWXKMRC-UHFFFAOYSA-N
- SMILES
- O=C(NC1=CC=C(F)C=C1F)CCl
- CAS
- 96980-65-3
- SuperClass
- Benzenoids
- Class
- Benzene and substituted derivatives
- SubClass
- Anilides
- Source
- CNP0204216
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 1.748 |
| LogS | -2.574 | LogD | 1.906 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.816 | Pgp substrate | 0.001 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.982 | Caco-2 | -4.473 |
| MDCK | -4.564 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 75.359 |
| VD | 2.092 | Fu | 0.685 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.992 | CYP1A2 substrate | 0.821 |
| CYP2A6 substrate | 0.833 | CYP2B6 substrate | 0.742 |
| CYP2C19 inhibitor | 0.372 | CYP2C19 substrate | 0.811 |
| CYP2C8 substrate | 0.843 | CYP2C9 inhibitor | 0.033 |
| CYP2C9 substrate | 0.987 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.788 | CYP2E1 substrate | 0.947 |
| CYP3A4 inhibitor | 0.02 | CYP3A4 substrate | 0.978 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.336 | CL | 11.972 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.012 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.861 | Rat Oral Acute Toxicity | 0.678 |
| FDAMDD | 0.17 | Skin Sensitization | 0.969 |
| Carcinogenicity | 0.093 | Eye Corrosion | 0.983 |
| Eye Irritation | 0.682 | Respiratory Toxicity | 0.957 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.013 | IGC50 | 3.961 |
| LC50FM | 4.204 | LC50DM | 5.008 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.304 | NR-AR-LBD | 0.553 |
| NR-AhR | 0.782 | NR-Aromatase | 0.07 |
| NR-ER | 0.402 | NR-ER-LBD | 0.538 |
| NR-PPAR-gamma | 0.937 | SR-ARE | 0.975 |
| SR-ATAD5 | 0.839 | SR-HSE | 0.841 |
| SR-MMP | 0.039 | SR-p53 | 0.894 |
Similar covalent drugs
No similar covalent drugs found for this compound.