Compound information
- Natural Products
- ZC257925
- Molecular Formula
- C10H12ClNO3
- Molecular Weight
- 229.050570924 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-(3,4-dimethoxyphenyl)acetamide
- InChI
- InChI=1S/C10H12ClNO3/c1-14-8-4-3-7(5-9(8)15-2)12-10(13)6-11/h3-5H,6H2,1-2H3,(H,12,13)
- InChI Key
- KOBDAPRVHVIWAE-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)CCl)cc1OC
- Source
- ZINC000003093776
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 | 1.376 |
| LogS | -1.984 | LogD | 1.57 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.13 | Pgp substrate | 0.004 |
| HIA | 0.966 | F20 % | 0.993 |
| F30 % | 0.947 | Caco-2 | -4.739 |
| MDCK | -4.819 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.996 | PPB | 87.496 |
| VD | 1.088 | Fu | 0.802 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.991 | CYP1A2 substrate | 0.764 |
| CYP2A6 substrate | 0.769 | CYP2B6 substrate | 0.57 |
| CYP2C19 inhibitor | 0.472 | CYP2C19 substrate | 0.717 |
| CYP2C8 substrate | 0.78 | CYP2C9 inhibitor | 0.038 |
| CYP2C9 substrate | 0.718 | CYP2D6 inhibitor | 0.025 |
| CYP2D6 substrate | 0.647 | CYP2E1 substrate | 0.945 |
| CYP3A4 inhibitor | 0.08 | CYP3A4 substrate | 0.848 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.866 | CL | 11.237 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.013 | Hepatotoxicity | 0.966 |
| Mutagenicity | 0.203 | Rat Oral Acute Toxicity | 0.189 |
| FDAMDD | 0.068 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.742 | Eye Corrosion | 0.966 |
| Eye Irritation | 0.919 | Respiratory Toxicity | 0.956 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.908 | IGC50 | 2.895 |
| LC50FM | 3.706 | LC50DM | 3.927 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.407 | NR-AR-LBD | 0.513 |
| NR-AhR | 0.888 | NR-Aromatase | 0.152 |
| NR-ER | 0.46 | NR-ER-LBD | 0.533 |
| NR-PPAR-gamma | 0.857 | SR-ARE | 0.972 |
| SR-ATAD5 | 0.879 | SR-HSE | 0.825 |
| SR-MMP | 0.144 | SR-p53 | 0.913 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.