Compound information
- Natural Products
- ZC318797
- Molecular Formula
- C11H14ClNO4
- Molecular Weight
- 259.061135608 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-(2,4,6-trimethoxyphenyl)acetamide
- InChI
- InChI=1S/C11H14ClNO4/c1-15-7-4-8(16-2)11(9(5-7)17-3)13-10(14)6-12/h4-5H,6H2,1-3H3,(H,13,14)
- InChI Key
- CWEDMVJMDAHJIH-UHFFFAOYSA-N
- SMILES
- COc1cc(OC)c(NC(=O)CCl)c(OC)c1
- Source
- ZINC000076322741
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 56.79 Å2 | LogP | 1.167 |
| LogS | -2.615 | LogD | 1.491 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.331 | Pgp substrate | 0.003 |
| HIA | 0.961 | F20 % | 0.995 |
| F30 % | 0.969 | Caco-2 | -4.501 |
| MDCK | -4.648 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.951 | PPB | 93.493 |
| VD | 1.185 | Fu | 0.766 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.973 | CYP1A2 substrate | 0.703 |
| CYP2A6 substrate | 0.577 | CYP2B6 substrate | 0.525 |
| CYP2C19 inhibitor | 0.492 | CYP2C19 substrate | 0.775 |
| CYP2C8 substrate | 0.687 | CYP2C9 inhibitor | 0.071 |
| CYP2C9 substrate | 0.03 | CYP2D6 inhibitor | 0.172 |
| CYP2D6 substrate | 0.701 | CYP2E1 substrate | 0.622 |
| CYP3A4 inhibitor | 0.78 | CYP3A4 substrate | 0.87 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.951 | CL | 9.577 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.144 | Hepatotoxicity | 0.449 |
| Mutagenicity | 0.042 | Rat Oral Acute Toxicity | 0.806 |
| FDAMDD | 0.05 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.015 | Eye Corrosion | 0.029 |
| Eye Irritation | 0.202 | Respiratory Toxicity | 0.916 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.968 | IGC50 | 3.805 |
| LC50FM | 3.805 | LC50DM | 5.292 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.442 | NR-AR-LBD | 0.621 |
| NR-AhR | 0.775 | NR-Aromatase | 0.249 |
| NR-ER | 0.355 | NR-ER-LBD | 0.453 |
| NR-PPAR-gamma | 0.889 | SR-ARE | 0.96 |
| SR-ATAD5 | 0.886 | SR-HSE | 0.76 |
| SR-MMP | 0.006 | SR-p53 | 0.914 |
Similar covalent drugs
No similar covalent drugs found for this compound.