Compound information
- Natural Products
- ZC262146
- Molecular Formula
- C8H9ClN2O2
- Molecular Weight
- 200.035255208 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-(6-methoxy-3-pyridyl)acetamide
- InChI
- InChI=1S/C8H9ClN2O2/c1-13-8-3-2-6(5-10-8)11-7(12)4-9/h2-3,5H,4H2,1H3,(H,11,12)
- InChI Key
- LEISKMLCFDOLEJ-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)CCl)cn1
- Source
- ZINC000003441778
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 51.22 Å2 | LogP | 1.311 |
| LogS | -2.007 | LogD | 1.26 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.129 | Pgp substrate | 0.007 |
| HIA | 0.966 | F20 % | 0.99 |
| F30 % | 0.924 | Caco-2 | -4.697 |
| MDCK | -4.776 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 86.049 |
| VD | 1.105 | Fu | 0.512 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.991 | CYP1A2 substrate | 0.634 |
| CYP2A6 substrate | 0.79 | CYP2B6 substrate | 0.504 |
| CYP2C19 inhibitor | 0.075 | CYP2C19 substrate | 0.741 |
| CYP2C8 substrate | 0.747 | CYP2C9 inhibitor | 0.029 |
| CYP2C9 substrate | 0.52 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.507 | CYP2E1 substrate | 0.742 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.716 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.709 | CL | 13.036 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.83 |
| Mutagenicity | 0.676 | Rat Oral Acute Toxicity | 0.459 |
| FDAMDD | 0.067 | Skin Sensitization | 0.989 |
| Carcinogenicity | 0.244 | Eye Corrosion | 0.439 |
| Eye Irritation | 0.907 | Respiratory Toxicity | 0.98 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.489 | IGC50 | 2.534 |
| LC50FM | 3.16 | LC50DM | 3.959 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.413 | NR-AR-LBD | 0.537 |
| NR-AhR | 0.805 | NR-Aromatase | 0.064 |
| NR-ER | 0.615 | NR-ER-LBD | 0.484 |
| NR-PPAR-gamma | 0.891 | SR-ARE | 0.975 |
| SR-ATAD5 | 0.885 | SR-HSE | 0.878 |
| SR-MMP | 0.237 | SR-p53 | 0.904 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.