Compound information
- Natural Products
- ZC1113832
- Molecular Formula
- C9H7ClF3NO2
- Molecular Weight
- 253.011740804 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[4-hydroxy-3-(trifluoromethyl)phenyl]acetamide
- InChI
- InChI=1S/C9H7ClF3NO2/c10-4-8(16)14-5-1-2-7(15)6(3-5)9(11,12)13/h1-3,15H,4H2,(H,14,16)
- InChI Key
- JIUQMKBXYMVBEM-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1ccc(O)c(C(F)(F)F)c1
- Source
- ZINC001775988428
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 49.33 Å2 | LogP | 2.329 |
| LogS | -2.766 | LogD | 2.604 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.151 | Pgp substrate | 0.005 |
| HIA | 0.965 | F20 % | 0.975 |
| F30 % | 0.966 | Caco-2 | -5.101 |
| MDCK | -4.796 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.561 | PPB | 94.725 |
| VD | 4.043 | Fu | 1.259 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.695 |
| CYP2A6 substrate | 0.871 | CYP2B6 substrate | 0.63 |
| CYP2C19 inhibitor | 0.838 | CYP2C19 substrate | 0.804 |
| CYP2C8 substrate | 0.634 | CYP2C9 inhibitor | 0.303 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.217 |
| CYP2D6 substrate | 0.494 | CYP2E1 substrate | 0.722 |
| CYP3A4 inhibitor | 0.031 | CYP3A4 substrate | 0.98 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.641 | CL | 17.004 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.99 |
| Mutagenicity | 0.087 | Rat Oral Acute Toxicity | 0.91 |
| FDAMDD | 0.463 | Skin Sensitization | 0.987 |
| Carcinogenicity | 0.084 | Eye Corrosion | 0.997 |
| Eye Irritation | 0.927 | Respiratory Toxicity | 0.985 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.088 | IGC50 | 4.131 |
| LC50FM | 4.423 | LC50DM | 5.275 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.359 | NR-AR-LBD | 0.419 |
| NR-AhR | 0.894 | NR-Aromatase | 0.317 |
| NR-ER | 0.694 | NR-ER-LBD | 0.729 |
| NR-PPAR-gamma | 0.955 | SR-ARE | 0.98 |
| SR-ATAD5 | 0.794 | SR-HSE | 0.935 |
| SR-MMP | 0.977 | SR-p53 | 0.946 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.