Compound information
- Natural Products
- ZC1114680
- Molecular Formula
- C10H11Cl2NO3
- Molecular Weight
- 263.011598572 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-(2-chloro-4,6-dimethoxy-phenyl)acetamide
- InChI
- InChI=1S/C10H11Cl2NO3/c1-15-6-3-7(12)10(8(4-6)16-2)13-9(14)5-11/h3-4H,5H2,1-2H3,(H,13,14)
- InChI Key
- DBJCSVHOLPSERJ-UHFFFAOYSA-N
- SMILES
- COc1cc(Cl)c(NC(=O)CCl)c(OC)c1
- Source
- ZINC000074941658
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 47.56 Å2 | LogP | 1.746 |
| LogS | -2.688 | LogD | 2.081 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.571 | Pgp substrate | 0.001 |
| HIA | 0.963 | F20 % | 0.995 |
| F30 % | 0.975 | Caco-2 | -4.447 |
| MDCK | -4.683 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.978 | PPB | 98.083 |
| VD | 1.286 | Fu | 1.279 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.854 | CYP1A2 substrate | 0.74 |
| CYP2A6 substrate | 0.726 | CYP2B6 substrate | 0.623 |
| CYP2C19 inhibitor | 0.726 | CYP2C19 substrate | 0.82 |
| CYP2C8 substrate | 0.744 | CYP2C9 inhibitor | 0.102 |
| CYP2C9 substrate | 0.073 | CYP2D6 inhibitor | 0.057 |
| CYP2D6 substrate | 0.721 | CYP2E1 substrate | 0.639 |
| CYP3A4 inhibitor | 0.67 | CYP3A4 substrate | 0.95 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.902 | CL | 10.899 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.049 | Hepatotoxicity | 0.547 |
| Mutagenicity | 0.138 | Rat Oral Acute Toxicity | 0.846 |
| FDAMDD | 0.096 | Skin Sensitization | 0.978 |
| Carcinogenicity | 0.017 | Eye Corrosion | 0.195 |
| Eye Irritation | 0.079 | Respiratory Toxicity | 0.964 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.713 | IGC50 | 4.292 |
| LC50FM | 4.352 | LC50DM | 5.611 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.409 | NR-AR-LBD | 0.655 |
| NR-AhR | 0.7 | NR-Aromatase | 0.231 |
| NR-ER | 0.442 | NR-ER-LBD | 0.524 |
| NR-PPAR-gamma | 0.929 | SR-ARE | 0.967 |
| SR-ATAD5 | 0.887 | SR-HSE | 0.867 |
| SR-MMP | 0.007 | SR-p53 | 0.921 |
Similar covalent drugs
No similar covalent drugs found for this compound.