Compound information
- Natural Products
- ZC1079780
- Molecular Formula
- C11H14ClNO2
- Molecular Weight
- 227.071306368 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-(3-isopropoxyphenyl)acetamide
- InChI
- InChI=1S/C11H14ClNO2/c1-8(2)15-10-5-3-4-9(6-10)13-11(14)7-12/h3-6,8H,7H2,1-2H3,(H,13,14)
- InChI Key
- QRWCTZABVVXKII-UHFFFAOYSA-N
- SMILES
- CC(C)Oc1cccc(NC(=O)CCl)c1
- Source
- ZINC000013609029
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 38.33 Å2 | LogP | 2.454 |
| LogS | -3.185 | LogD | 2.804 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.578 | Pgp substrate | 0.001 |
| HIA | 0.962 | F20 % | 0.99 |
| F30 % | 0.947 | Caco-2 | -4.733 |
| MDCK | -4.483 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.992 | PPB | 68.038 |
| VD | 1.689 | Fu | 1.361 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.789 |
| CYP2A6 substrate | 0.734 | CYP2B6 substrate | 0.737 |
| CYP2C19 inhibitor | 0.996 | CYP2C19 substrate | 0.841 |
| CYP2C8 substrate | 0.748 | CYP2C9 inhibitor | 0.308 |
| CYP2C9 substrate | 0.28 | CYP2D6 inhibitor | 0.656 |
| CYP2D6 substrate | 0.388 | CYP2E1 substrate | 0.934 |
| CYP3A4 inhibitor | 0.293 | CYP3A4 substrate | 0.985 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.726 | CL | 13.1 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.075 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.273 | Rat Oral Acute Toxicity | 0.061 |
| FDAMDD | 0.025 | Skin Sensitization | 0.313 |
| Carcinogenicity | 0.072 | Eye Corrosion | 0.983 |
| Eye Irritation | 0.963 | Respiratory Toxicity | 0.334 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.902 | IGC50 | 2.809 |
| LC50FM | 3.964 | LC50DM | 4.004 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.312 | NR-AR-LBD | 0.374 |
| NR-AhR | 0.722 | NR-Aromatase | 0.149 |
| NR-ER | 0.635 | NR-ER-LBD | 0.591 |
| NR-PPAR-gamma | 0.916 | SR-ARE | 0.979 |
| SR-ATAD5 | 0.838 | SR-HSE | 0.873 |
| SR-MMP | 0.212 | SR-p53 | 0.906 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.