Compound information
- Natural Products
- ZC101464
- Molecular Formula
- C11H13ClN2O3
- Molecular Weight
- 256.061469956 g/mol
- Structure
-
- IUPAC Name
- 2-[(2-chloroacetyl)amino]-N-(4-methoxyphenyl)acetamide
- InChI
- InChI=1S/C11H13ClN2O3/c1-17-9-4-2-8(3-5-9)14-11(16)7-13-10(15)6-12/h2-5H,6-7H2,1H3,(H,13,15)(H,14,16)
- InChI Key
- BXYWTOKLHQUJPA-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)CNC(=O)CCl)cc1
- Source
- ZINC000064875663
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 | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 67.43 Å2 | LogP | 0.839 |
| LogS | -2.291 | LogD | 1.151 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.009 | Pgp substrate | 0.03 |
| HIA | 0.949 | F20 % | 0.925 |
| F30 % | 0.323 | Caco-2 | -4.836 |
| MDCK | -4.565 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 81.14 |
| VD | 0.596 | Fu | 0.492 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.836 | CYP1A2 substrate | 0.631 |
| CYP2A6 substrate | 0.708 | CYP2B6 substrate | 0.467 |
| CYP2C19 inhibitor | 0.723 | CYP2C19 substrate | 0.779 |
| CYP2C8 substrate | 0.836 | CYP2C9 inhibitor | 0.079 |
| CYP2C9 substrate | 0.96 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.582 | CYP2E1 substrate | 0.357 |
| CYP3A4 inhibitor | 0.409 | CYP3A4 substrate | 0.888 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.829 | CL | 9.707 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.972 |
| Mutagenicity | 0.86 | Rat Oral Acute Toxicity | 0.031 |
| FDAMDD | 0.139 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.528 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.243 | Respiratory Toxicity | 0.728 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.071 | IGC50 | 3.142 |
| LC50FM | 3.592 | LC50DM | 4.918 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.364 | NR-AR-LBD | 0.425 |
| NR-AhR | 0.734 | NR-Aromatase | 0.049 |
| NR-ER | 0.674 | NR-ER-LBD | 0.522 |
| NR-PPAR-gamma | 0.878 | SR-ARE | 0.968 |
| SR-ATAD5 | 0.895 | SR-HSE | 0.824 |
| SR-MMP | 0.022 | SR-p53 | 0.918 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.