Compound information
- Natural Products
- NACP81160
- Molecular Formula
- C9H7ClF3NO2
- Molecular Weight
- 253.011740804 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[4-(trifluoromethoxy)phenyl]acetamide
- InChI
- InChI=1S/C9H7ClF3NO2/c10-5-8(15)14-6-1-3-7(4-2-6)16-9(11,12)13/h1-4H,5H2,(H,14,15)
- InChI Key
- MIWYZHHKNDZBCB-UHFFFAOYSA-N
- SMILES
- O=C(NC1=CC=C(OC(F)(F)F)C=C1)CCl
- CAS
- 161290-85-3
- SuperClass
- Benzenoids
- Class
- Benzene and substituted derivatives
- SubClass
- Anilides
- Source
- CNP0293005
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 38.33 Å2 | LogP | 3.269 |
| LogS | -3.297 | LogD | 3.181 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.103 | Pgp substrate | 0.003 |
| HIA | 0.962 | F20 % | 0.992 |
| F30 % | 0.974 | Caco-2 | -4.808 |
| MDCK | -4.608 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.803 | PPB | 91.086 |
| VD | 3.582 | Fu | 1.79 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.665 |
| CYP2A6 substrate | 0.871 | CYP2B6 substrate | 0.647 |
| CYP2C19 inhibitor | 0.816 | CYP2C19 substrate | 0.937 |
| CYP2C8 substrate | 0.743 | CYP2C9 inhibitor | 0.371 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.023 |
| CYP2D6 substrate | 0.778 | CYP2E1 substrate | 0.98 |
| CYP3A4 inhibitor | 0.013 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.28 | CL | 13.058 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.089 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.265 | Rat Oral Acute Toxicity | 0.622 |
| FDAMDD | 0.334 | Skin Sensitization | 0.892 |
| Carcinogenicity | 0.482 | Eye Corrosion | 0.991 |
| Eye Irritation | 0.327 | Respiratory Toxicity | 0.924 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.749 | IGC50 | 3.688 |
| LC50FM | 4.591 | LC50DM | 6.28 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.452 | NR-AR-LBD | 0.391 |
| NR-AhR | 0.851 | NR-Aromatase | 0.515 |
| NR-ER | 0.748 | NR-ER-LBD | 0.646 |
| NR-PPAR-gamma | 0.939 | SR-ARE | 0.979 |
| SR-ATAD5 | 0.844 | SR-HSE | 0.907 |
| SR-MMP | 0.234 | SR-p53 | 0.942 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.