Compound information
- Natural Products
- ZC1079118
- Molecular Formula
- C9H7ClF3NO
- Molecular Weight
- 237.016826184 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[3-(trifluoromethyl)phenyl]acetamide
- InChI
- InChI=1S/C9H7ClF3NO/c10-5-8(15)14-7-3-1-2-6(4-7)9(11,12)13/h1-4H,5H2,(H,14,15)
- InChI Key
- MOEJRZLPQODXGM-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1cccc(C(F)(F)F)c1
- Source
- ZINC000000161135
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 | 2.707 |
| LogS | -3.151 | LogD | 3.142 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.29 | Pgp substrate | 0.004 |
| HIA | 0.961 | F20 % | 0.991 |
| F30 % | 0.98 | Caco-2 | -4.842 |
| MDCK | -4.708 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.937 | PPB | 91.422 |
| VD | 2.888 | Fu | 1.463 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.737 |
| CYP2A6 substrate | 0.863 | CYP2B6 substrate | 0.65 |
| CYP2C19 inhibitor | 0.98 | CYP2C19 substrate | 0.8 |
| CYP2C8 substrate | 0.528 | CYP2C9 inhibitor | 0.662 |
| CYP2C9 substrate | 0.263 | CYP2D6 inhibitor | 0.86 |
| CYP2D6 substrate | 0.533 | CYP2E1 substrate | 0.91 |
| CYP3A4 inhibitor | 0.159 | CYP3A4 substrate | 0.97 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.194 | CL | 13.489 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.026 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.065 | Rat Oral Acute Toxicity | 0.813 |
| FDAMDD | 0.387 | Skin Sensitization | 0.966 |
| Carcinogenicity | 0.035 | Eye Corrosion | 0.998 |
| Eye Irritation | 0.886 | Respiratory Toxicity | 0.969 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.348 | IGC50 | 3.763 |
| LC50FM | 4.216 | LC50DM | 5.522 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.348 | NR-AR-LBD | 0.372 |
| NR-AhR | 0.847 | NR-Aromatase | 0.104 |
| NR-ER | 0.572 | NR-ER-LBD | 0.595 |
| NR-PPAR-gamma | 0.934 | SR-ARE | 0.978 |
| SR-ATAD5 | 0.716 | SR-HSE | 0.888 |
| SR-MMP | 0.491 | SR-p53 | 0.925 |
Similar covalent drugs
No similar covalent drugs found for this compound.