Compound information
- Natural Products
- ZC747723
- Molecular Formula
- C9H8ClF2NO2
- Molecular Weight
- 235.021162616 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[3-(difluoromethoxy)phenyl]acetamide
- InChI
- InChI=1S/C9H8ClF2NO2/c10-5-8(14)13-6-2-1-3-7(4-6)15-9(11)12/h1-4,9H,5H2,(H,13,14)
- InChI Key
- FDATWJDNFGBXCA-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1cccc(OC(F)F)c1
- Source
- ZINC000001465836
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 38.33 Å2 | LogP | 2.354 |
| LogS | -3.072 | LogD | 2.294 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.111 | Pgp substrate | 0.001 |
| HIA | 0.963 | F20 % | 0.991 |
| F30 % | 0.973 | Caco-2 | -4.773 |
| MDCK | -4.555 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.973 | PPB | 78.204 |
| VD | 0.96 | Fu | 1.13 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.782 |
| CYP2A6 substrate | 0.783 | CYP2B6 substrate | 0.74 |
| CYP2C19 inhibitor | 0.984 | CYP2C19 substrate | 0.837 |
| CYP2C8 substrate | 0.721 | CYP2C9 inhibitor | 0.19 |
| CYP2C9 substrate | 0.582 | CYP2D6 inhibitor | 0.872 |
| CYP2D6 substrate | 0.422 | CYP2E1 substrate | 0.947 |
| CYP3A4 inhibitor | 0.205 | CYP3A4 substrate | 0.977 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.538 | CL | 13.985 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.062 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.647 | Rat Oral Acute Toxicity | 0.691 |
| FDAMDD | 0.134 | Skin Sensitization | 0.984 |
| Carcinogenicity | 0.139 | Eye Corrosion | 0.995 |
| Eye Irritation | 0.834 | Respiratory Toxicity | 0.941 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.004 | IGC50 | 3.263 |
| LC50FM | 4.48 | LC50DM | 4.984 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.374 | NR-AR-LBD | 0.386 |
| NR-AhR | 0.612 | NR-Aromatase | 0.208 |
| NR-ER | 0.533 | NR-ER-LBD | 0.542 |
| NR-PPAR-gamma | 0.908 | SR-ARE | 0.977 |
| SR-ATAD5 | 0.855 | SR-HSE | 0.836 |
| SR-MMP | 0.059 | SR-p53 | 0.912 |
Similar covalent drugs
No similar covalent drugs found for this compound.