Compound information
- Natural Products
- ZC748141
- Molecular Formula
- C11H12ClNO2
- Molecular Weight
- 225.055656304 g/mol
- Structure
-
- IUPAC Name
- N-(3-allyloxyphenyl)-2-chloro-acetamide
- InChI
- InChI=1S/C11H12ClNO2/c1-2-6-15-10-5-3-4-9(7-10)13-11(14)8-12/h2-5,7H,1,6,8H2,(H,13,14)
- InChI Key
- QMZVJOYSNBZVLD-UHFFFAOYSA-N
- SMILES
- C=CCOc1cccc(NC(=O)CCl)c1
- Source
- ZINC000013609032
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 38.33 Å2 | LogP | 2.45 |
| LogS | -3.108 | LogD | 2.445 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.842 | Pgp substrate | 0.001 |
| HIA | 0.965 | F20 % | 0.99 |
| F30 % | 0.963 | Caco-2 | -4.766 |
| MDCK | -4.674 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.935 | PPB | 61.613 |
| VD | 1.949 | Fu | 0.833 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.732 |
| CYP2A6 substrate | 0.75 | CYP2B6 substrate | 0.713 |
| CYP2C19 inhibitor | 0.903 | CYP2C19 substrate | 0.798 |
| CYP2C8 substrate | 0.703 | CYP2C9 inhibitor | 0.073 |
| CYP2C9 substrate | 0.984 | CYP2D6 inhibitor | 0.445 |
| CYP2D6 substrate | 0.913 | CYP2E1 substrate | 0.975 |
| CYP3A4 inhibitor | 0.765 | CYP3A4 substrate | 0.916 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.759 | CL | 14.511 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.362 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.583 | Rat Oral Acute Toxicity | 0.676 |
| FDAMDD | 0.475 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.068 | Eye Corrosion | 0.995 |
| Eye Irritation | 0.973 | Respiratory Toxicity | 0.978 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.872 | IGC50 | 2.959 |
| LC50FM | 4.649 | LC50DM | 5.576 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.426 | NR-AR-LBD | 0.464 |
| NR-AhR | 0.923 | NR-Aromatase | 0.068 |
| NR-ER | 0.772 | NR-ER-LBD | 0.584 |
| NR-PPAR-gamma | 0.914 | SR-ARE | 0.979 |
| SR-ATAD5 | 0.873 | SR-HSE | 0.904 |
| SR-MMP | 0.092 | SR-p53 | 0.916 |
Similar covalent drugs
No similar covalent drugs found for this compound.