Compound information
- Natural Products
- ZC747394
- Molecular Formula
- C10H12ClNO2
- Molecular Weight
- 213.055656304 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-(5-methoxy-2-methyl-phenyl)acetamide
- InChI
- InChI=1S/C10H12ClNO2/c1-7-3-4-8(14-2)5-9(7)12-10(13)6-11/h3-5H,6H2,1-2H3,(H,12,13)
- InChI Key
- QMMPZLROQHKLDA-UHFFFAOYSA-N
- SMILES
- COc1ccc(C)c(NC(=O)CCl)c1
- Source
- ZINC000000873731
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 | 1.769 |
| LogS | -2.533 | LogD | 1.736 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.36 | Pgp substrate | 0.001 |
| HIA | 0.962 | F20 % | 0.994 |
| F30 % | 0.972 | Caco-2 | -4.607 |
| MDCK | -4.483 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 92.762 |
| VD | 1.227 | Fu | 0.936 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.764 |
| CYP2A6 substrate | 0.839 | CYP2B6 substrate | 0.619 |
| CYP2C19 inhibitor | 0.848 | CYP2C19 substrate | 0.788 |
| CYP2C8 substrate | 0.78 | CYP2C9 inhibitor | 0.065 |
| CYP2C9 substrate | 0.974 | CYP2D6 inhibitor | 0.077 |
| CYP2D6 substrate | 0.68 | CYP2E1 substrate | 0.946 |
| CYP3A4 inhibitor | 0.204 | CYP3A4 substrate | 0.787 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.729 | CL | 12.903 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.799 |
| Mutagenicity | 0.444 | Rat Oral Acute Toxicity | 0.258 |
| FDAMDD | 0.113 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.214 | Eye Corrosion | 0.994 |
| Eye Irritation | 0.875 | Respiratory Toxicity | 0.915 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.832 | IGC50 | 3.354 |
| LC50FM | 4.018 | LC50DM | 4.344 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.33 | NR-AR-LBD | 0.551 |
| NR-AhR | 0.762 | NR-Aromatase | 0.06 |
| NR-ER | 0.568 | NR-ER-LBD | 0.542 |
| NR-PPAR-gamma | 0.908 | SR-ARE | 0.973 |
| SR-ATAD5 | 0.863 | SR-HSE | 0.832 |
| SR-MMP | 0.018 | SR-p53 | 0.894 |
Similar covalent drugs
No similar covalent drugs found for this compound.