Compound information
- Natural Products
- NACP58130
- Molecular Formula
- C8H7ClFNO
- Molecular Weight
- 187.020019744 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-(4-fluorophenyl)acetamide
- InChI
- InChI=1S/C8H7ClFNO/c9-5-8(12)11-7-3-1-6(10)2-4-7/h1-4H,5H2,(H,11,12)
- InChI Key
- JDAWWCJBFPBHFL-UHFFFAOYSA-N
- SMILES
- O=C(NC1=CC=C(F)C=C1)CCl
- CAS
- 351-04-2
- SuperClass
- Benzenoids
- Class
- Benzene and substituted derivatives
- SubClass
- Anilides
- Source
- CNP0232028
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 1.757 |
| LogS | -2.518 | LogD | 1.954 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.271 | Pgp substrate | 0.002 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.981 | Caco-2 | -4.674 |
| MDCK | -4.52 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 69.61 |
| VD | 1.436 | Fu | 0.51 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.751 |
| CYP2A6 substrate | 0.809 | CYP2B6 substrate | 0.533 |
| CYP2C19 inhibitor | 0.577 | CYP2C19 substrate | 0.827 |
| CYP2C8 substrate | 0.852 | CYP2C9 inhibitor | 0.128 |
| CYP2C9 substrate | 0.832 | CYP2D6 inhibitor | 0.028 |
| CYP2D6 substrate | 0.698 | CYP2E1 substrate | 0.862 |
| CYP3A4 inhibitor | 0.017 | CYP3A4 substrate | 0.89 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.376 | CL | 13.152 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.571 | Rat Oral Acute Toxicity | 0.868 |
| FDAMDD | 0.113 | Skin Sensitization | 0.982 |
| Carcinogenicity | 0.353 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.972 | Respiratory Toxicity | 0.945 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.737 | IGC50 | 3.592 |
| LC50FM | 3.989 | LC50DM | 5.628 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.309 | NR-AR-LBD | 0.506 |
| NR-AhR | 0.885 | NR-Aromatase | 0.079 |
| NR-ER | 0.6 | NR-ER-LBD | 0.592 |
| NR-PPAR-gamma | 0.927 | SR-ARE | 0.977 |
| SR-ATAD5 | 0.853 | SR-HSE | 0.874 |
| SR-MMP | 0.344 | SR-p53 | 0.915 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.