Compound information
- Natural Products
- ZC257008
- Molecular Formula
- C10H12ClNO3
- Molecular Weight
- 229.050570924 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-(2,4-dimethoxyphenyl)acetamide
- InChI
- InChI=1S/C10H12ClNO3/c1-14-7-3-4-8(9(5-7)15-2)12-10(13)6-11/h3-5H,6H2,1-2H3,(H,12,13)
- InChI Key
- SPDLCISEBHCEFN-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)CCl)c(OC)c1
- Source
- ZINC000000152957
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 47.56 Å2 | LogP | 1.471 |
| LogS | -2.405 | LogD | 1.732 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.386 | Pgp substrate | 0.003 |
| HIA | 0.964 | F20 % | 0.995 |
| F30 % | 0.965 | Caco-2 | -4.582 |
| MDCK | -4.571 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.992 | PPB | 87.839 |
| VD | 1.229 | Fu | 0.833 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.773 |
| CYP2A6 substrate | 0.755 | CYP2B6 substrate | 0.645 |
| CYP2C19 inhibitor | 0.841 | CYP2C19 substrate | 0.778 |
| CYP2C8 substrate | 0.718 | CYP2C9 inhibitor | 0.074 |
| CYP2C9 substrate | 0.906 | CYP2D6 inhibitor | 0.023 |
| CYP2D6 substrate | 0.769 | CYP2E1 substrate | 0.973 |
| CYP3A4 inhibitor | 0.372 | CYP3A4 substrate | 0.754 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.865 | CL | 11.925 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.067 | Hepatotoxicity | 0.776 |
| Mutagenicity | 0.578 | Rat Oral Acute Toxicity | 0.593 |
| FDAMDD | 0.071 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.079 | Eye Corrosion | 0.897 |
| Eye Irritation | 0.76 | Respiratory Toxicity | 0.952 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.761 | IGC50 | 3.717 |
| LC50FM | 3.893 | LC50DM | 4.003 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.445 | NR-AR-LBD | 0.614 |
| NR-AhR | 0.912 | NR-Aromatase | 0.105 |
| NR-ER | 0.592 | NR-ER-LBD | 0.545 |
| NR-PPAR-gamma | 0.91 | SR-ARE | 0.975 |
| SR-ATAD5 | 0.889 | SR-HSE | 0.848 |
| SR-MMP | 0.018 | SR-p53 | 0.919 |
Similar covalent drugs
No similar covalent drugs found for this compound.