Compound information
- Natural Products
- ZC256898
- Molecular Formula
- C10H12ClNO3
- Molecular Weight
- 229.050570924 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-(3,5-dimethoxyphenyl)acetamide
- InChI
- InChI=1S/C10H12ClNO3/c1-14-8-3-7(12-10(13)6-11)4-9(5-8)15-2/h3-5H,6H2,1-2H3,(H,12,13)
- InChI Key
- OAFXUKHPQCSRPT-UHFFFAOYSA-N
- SMILES
- COc1cc(NC(=O)CCl)cc(OC)c1
- Source
- ZINC000003093786
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 | 1.921 |
| LogS | -2.588 | LogD | 2.145 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.141 | Pgp substrate | 0.001 |
| HIA | 0.959 | F20 % | 0.988 |
| F30 % | 0.965 | Caco-2 | -4.778 |
| MDCK | -4.699 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.996 | PPB | 96.64 |
| VD | 1.118 | Fu | 0.704 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.695 |
| CYP2A6 substrate | 0.476 | CYP2B6 substrate | 0.518 |
| CYP2C19 inhibitor | 0.903 | CYP2C19 substrate | 0.834 |
| CYP2C8 substrate | 0.721 | CYP2C9 inhibitor | 0.43 |
| CYP2C9 substrate | 0.008 | CYP2D6 inhibitor | 0.87 |
| CYP2D6 substrate | 0.789 | CYP2E1 substrate | 0.313 |
| CYP3A4 inhibitor | 0.969 | CYP3A4 substrate | 0.722 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.875 | CL | 12.086 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.021 | Hepatotoxicity | 0.984 |
| Mutagenicity | 0.633 | Rat Oral Acute Toxicity | 0.114 |
| FDAMDD | 0.392 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.347 | Eye Corrosion | 0.924 |
| Eye Irritation | 0.893 | Respiratory Toxicity | 0.515 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.055 | IGC50 | 3.097 |
| LC50FM | 3.973 | LC50DM | 4.563 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.452 | NR-AR-LBD | 0.475 |
| NR-AhR | 0.846 | NR-Aromatase | 0.095 |
| NR-ER | 0.635 | NR-ER-LBD | 0.519 |
| NR-PPAR-gamma | 0.863 | SR-ARE | 0.974 |
| SR-ATAD5 | 0.882 | SR-HSE | 0.792 |
| SR-MMP | 0.02 | SR-p53 | 0.91 |
Similar covalent drugs
No similar covalent drugs found for this compound.