Compound information
- Natural Products
- ZC747369
- Molecular Formula
- C8H6ClF2NO
- Molecular Weight
- 205.010597932 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-(3,5-difluorophenyl)acetamide
- InChI
- InChI=1S/C8H6ClF2NO/c9-4-8(13)12-7-2-5(10)1-6(11)3-7/h1-3H,4H2,(H,12,13)
- InChI Key
- LTHWPDSAXDXYPP-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1cc(F)cc(F)c1
- Source
- ZINC000008730385
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 2.19 |
| LogS | -2.818 | LogD | 2.496 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.92 | Pgp substrate | 0.001 |
| HIA | 0.968 | F20 % | 0.991 |
| F30 % | 0.976 | Caco-2 | -4.726 |
| MDCK | -4.62 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 96.782 |
| VD | 1.919 | Fu | 0.781 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.645 |
| CYP2A6 substrate | 0.816 | CYP2B6 substrate | 0.649 |
| CYP2C19 inhibitor | 0.654 | CYP2C19 substrate | 0.882 |
| CYP2C8 substrate | 0.687 | CYP2C9 inhibitor | 0.275 |
| CYP2C9 substrate | 0.711 | CYP2D6 inhibitor | 0.216 |
| CYP2D6 substrate | 0.393 | CYP2E1 substrate | 0.309 |
| CYP3A4 inhibitor | 0.468 | CYP3A4 substrate | 0.866 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.318 | CL | 12.371 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.105 | Rat Oral Acute Toxicity | 0.416 |
| FDAMDD | 0.279 | Skin Sensitization | 0.988 |
| Carcinogenicity | 0.055 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.908 | Respiratory Toxicity | 0.934 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.702 | IGC50 | 3.826 |
| LC50FM | 4.311 | LC50DM | 5.476 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.273 | NR-AR-LBD | 0.407 |
| NR-AhR | 0.82 | NR-Aromatase | 0.078 |
| NR-ER | 0.413 | NR-ER-LBD | 0.496 |
| NR-PPAR-gamma | 0.926 | SR-ARE | 0.976 |
| SR-ATAD5 | 0.844 | SR-HSE | 0.824 |
| SR-MMP | 0.081 | SR-p53 | 0.877 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.