Compound information
- Natural Products
- ZC748150
- Molecular Formula
- C10H12ClNO2
- Molecular Weight
- 213.055656304 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-(4-methoxy-2-methyl-phenyl)acetamide
- InChI
- InChI=1S/C10H12ClNO2/c1-7-5-8(14-2)3-4-9(7)12-10(13)6-11/h3-5H,6H2,1-2H3,(H,12,13)
- InChI Key
- ZDXJEEOVSUUEIR-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)CCl)c(C)c1
- Source
- ZINC000005697825
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 38.33 Å2 | LogP | 1.606 |
| LogS | -2.455 | LogD | 1.728 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.546 | Pgp substrate | 0.001 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.97 | Caco-2 | -4.503 |
| MDCK | -4.615 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 93.573 |
| VD | 1.202 | Fu | 0.859 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.99 | CYP1A2 substrate | 0.801 |
| CYP2A6 substrate | 0.84 | CYP2B6 substrate | 0.641 |
| CYP2C19 inhibitor | 0.704 | CYP2C19 substrate | 0.811 |
| CYP2C8 substrate | 0.787 | CYP2C9 inhibitor | 0.027 |
| CYP2C9 substrate | 0.991 | CYP2D6 inhibitor | 0.023 |
| CYP2D6 substrate | 0.782 | CYP2E1 substrate | 0.964 |
| CYP3A4 inhibitor | 0.083 | CYP3A4 substrate | 0.907 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.736 | CL | 13.017 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.886 |
| Mutagenicity | 0.737 | Rat Oral Acute Toxicity | 0.502 |
| FDAMDD | 0.075 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.172 | Eye Corrosion | 0.989 |
| Eye Irritation | 0.845 | Respiratory Toxicity | 0.965 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.849 | IGC50 | 3.541 |
| LC50FM | 4.056 | LC50DM | 4.522 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.369 | NR-AR-LBD | 0.572 |
| NR-AhR | 0.747 | NR-Aromatase | 0.066 |
| NR-ER | 0.575 | NR-ER-LBD | 0.543 |
| NR-PPAR-gamma | 0.917 | SR-ARE | 0.973 |
| SR-ATAD5 | 0.87 | SR-HSE | 0.836 |
| SR-MMP | 0.024 | SR-p53 | 0.904 |
Similar covalent drugs
No similar covalent drugs found for this compound.