Compound information
- Natural Products
- ZC321665
- Molecular Formula
- C11H13ClN2O3
- Molecular Weight
- 256.061469956 g/mol
- Structure
-
- IUPAC Name
- N-(3-acetamido-4-methoxy-phenyl)-2-chloro-acetamide
- InChI
- InChI=1S/C11H13ClN2O3/c1-7(15)13-9-5-8(14-11(16)6-12)3-4-10(9)17-2/h3-5H,6H2,1-2H3,(H,13,15)(H,14,16)
- InChI Key
- FPDZZMHUPHPBHU-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)CCl)cc1NC(C)=O
- Source
- ZINC000013945065
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 67.43 Å2 | LogP | 0.921 |
| LogS | -2.08 | LogD | 1.094 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.667 | Pgp substrate | 0.023 |
| HIA | 0.954 | F20 % | 0.985 |
| F30 % | 0.933 | Caco-2 | -4.926 |
| MDCK | -5.704 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 81.138 |
| VD | 1.015 | Fu | 0.607 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.978 | CYP1A2 substrate | 0.721 |
| CYP2A6 substrate | 0.84 | CYP2B6 substrate | 0.538 |
| CYP2C19 inhibitor | 0.212 | CYP2C19 substrate | 0.797 |
| CYP2C8 substrate | 0.83 | CYP2C9 inhibitor | 0.028 |
| CYP2C9 substrate | 0.956 | CYP2D6 inhibitor | 0.072 |
| CYP2D6 substrate | 0.771 | CYP2E1 substrate | 0.635 |
| CYP3A4 inhibitor | 0.035 | CYP3A4 substrate | 0.916 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.657 | CL | 11.1 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.024 | Hepatotoxicity | 0.868 |
| Mutagenicity | 0.171 | Rat Oral Acute Toxicity | 0.06 |
| FDAMDD | 0.3 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.088 | Eye Corrosion | 0.017 |
| Eye Irritation | 0.31 | Respiratory Toxicity | 0.689 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.604 | IGC50 | 2.328 |
| LC50FM | 3.473 | LC50DM | 3.66 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.489 | NR-AR-LBD | 0.52 |
| NR-AhR | 0.911 | NR-Aromatase | 0.04 |
| NR-ER | 0.625 | NR-ER-LBD | 0.531 |
| NR-PPAR-gamma | 0.921 | SR-ARE | 0.971 |
| SR-ATAD5 | 0.889 | SR-HSE | 0.805 |
| SR-MMP | 0.051 | SR-p53 | 0.925 |
Similar covalent drugs
No similar covalent drugs found for this compound.