Compound information
- Natural Products
- ZC1078750
- Molecular Formula
- C9H7ClF3NO
- Molecular Weight
- 237.016826184 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[4-(trifluoromethyl)phenyl]acetamide
- InChI
- InChI=1S/C9H7ClF3NO/c10-5-8(15)14-7-3-1-6(2-4-7)9(11,12)13/h1-4H,5H2,(H,14,15)
- InChI Key
- BHXKHTOSJBCCMU-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1ccc(C(F)(F)F)cc1
- Source
- ZINC000000166527
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 2.636 |
| LogS | -3.188 | LogD | 3.093 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.219 | Pgp substrate | 0.004 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.984 | Caco-2 | -4.669 |
| MDCK | -4.597 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.906 | PPB | 87.602 |
| VD | 4.019 | Fu | 1.36 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.993 | CYP1A2 substrate | 0.646 |
| CYP2A6 substrate | 0.778 | CYP2B6 substrate | 0.58 |
| CYP2C19 inhibitor | 0.896 | CYP2C19 substrate | 0.794 |
| CYP2C8 substrate | 0.631 | CYP2C9 inhibitor | 0.241 |
| CYP2C9 substrate | 0.864 | CYP2D6 inhibitor | 0.074 |
| CYP2D6 substrate | 0.531 | CYP2E1 substrate | 0.643 |
| CYP3A4 inhibitor | 0.021 | CYP3A4 substrate | 0.989 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.152 | CL | 13.98 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.042 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.068 | Rat Oral Acute Toxicity | 0.886 |
| FDAMDD | 0.377 | Skin Sensitization | 0.921 |
| Carcinogenicity | 0.111 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.899 | Respiratory Toxicity | 0.975 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.228 | IGC50 | 3.584 |
| LC50FM | 4.306 | LC50DM | 5.598 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.368 | NR-AR-LBD | 0.407 |
| NR-AhR | 0.884 | NR-Aromatase | 0.187 |
| NR-ER | 0.641 | NR-ER-LBD | 0.658 |
| NR-PPAR-gamma | 0.941 | SR-ARE | 0.977 |
| SR-ATAD5 | 0.756 | SR-HSE | 0.903 |
| SR-MMP | 0.611 | SR-p53 | 0.938 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.