Compound information
- Natural Products
- ZC1135990
- Molecular Formula
- C10H9ClF3NO2
- Molecular Weight
- 267.027390868 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[4-methoxy-3-(trifluoromethyl)phenyl]acetamide
- InChI
- InChI=1S/C10H9ClF3NO2/c1-17-8-3-2-6(15-9(16)5-11)4-7(8)10(12,13)14/h2-4H,5H2,1H3,(H,15,16)
- InChI Key
- ZJLYSUYBGKIGBW-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)CCl)cc1C(F)(F)F
- Source
- ZINC000004205215
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | 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 | 2.659 |
| LogS | -3.159 | LogD | 2.779 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.191 | Pgp substrate | 0.007 |
| HIA | 0.963 | F20 % | 0.989 |
| F30 % | 0.977 | Caco-2 | -4.861 |
| MDCK | -4.817 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.738 | PPB | 93.789 |
| VD | 4.059 | Fu | 1.428 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.692 |
| CYP2A6 substrate | 0.812 | CYP2B6 substrate | 0.604 |
| CYP2C19 inhibitor | 0.952 | CYP2C19 substrate | 0.774 |
| CYP2C8 substrate | 0.624 | CYP2C9 inhibitor | 0.131 |
| CYP2C9 substrate | 0.994 | CYP2D6 inhibitor | 0.241 |
| CYP2D6 substrate | 0.579 | CYP2E1 substrate | 0.861 |
| CYP3A4 inhibitor | 0.035 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.328 | CL | 13.747 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.015 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.066 | Rat Oral Acute Toxicity | 0.647 |
| FDAMDD | 0.427 | Skin Sensitization | 0.895 |
| Carcinogenicity | 0.199 | Eye Corrosion | 0.94 |
| Eye Irritation | 0.752 | Respiratory Toxicity | 0.984 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.368 | IGC50 | 3.962 |
| LC50FM | 4.38 | LC50DM | 6.164 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.538 | NR-AR-LBD | 0.43 |
| NR-AhR | 0.872 | NR-Aromatase | 0.303 |
| NR-ER | 0.596 | NR-ER-LBD | 0.638 |
| NR-PPAR-gamma | 0.931 | SR-ARE | 0.976 |
| SR-ATAD5 | 0.773 | SR-HSE | 0.894 |
| SR-MMP | 0.674 | SR-p53 | 0.941 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.