Compound information
- Natural Products
- ZC748526
- Molecular Formula
- C10H12ClNO2
- Molecular Weight
- 213.055656304 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-(3-ethoxyphenyl)acetamide
- InChI
- InChI=1S/C10H12ClNO2/c1-2-14-9-5-3-4-8(6-9)12-10(13)7-11/h3-6H,2,7H2,1H3,(H,12,13)
- InChI Key
- JPMLSDRBYFMXLI-UHFFFAOYSA-N
- SMILES
- CCOc1cccc(NC(=O)CCl)c1
- Source
- ZINC000002017915
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | 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 | 2.158 |
| LogS | -2.933 | LogD | 2.296 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.313 | Pgp substrate | 0.001 |
| HIA | 0.959 | F20 % | 0.991 |
| F30 % | 0.951 | Caco-2 | -4.732 |
| MDCK | -4.534 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.995 | PPB | 73.304 |
| VD | 1.257 | Fu | 0.541 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.777 |
| CYP2A6 substrate | 0.806 | CYP2B6 substrate | 0.753 |
| CYP2C19 inhibitor | 0.97 | CYP2C19 substrate | 0.829 |
| CYP2C8 substrate | 0.716 | CYP2C9 inhibitor | 0.079 |
| CYP2C9 substrate | 0.44 | CYP2D6 inhibitor | 0.581 |
| CYP2D6 substrate | 0.641 | CYP2E1 substrate | 0.963 |
| CYP3A4 inhibitor | 0.223 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.716 | CL | 12.955 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.038 | Hepatotoxicity | 0.982 |
| Mutagenicity | 0.77 | Rat Oral Acute Toxicity | 0.255 |
| FDAMDD | 0.134 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.136 | Eye Corrosion | 0.817 |
| Eye Irritation | 0.967 | Respiratory Toxicity | 0.888 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.023 | IGC50 | 2.958 |
| LC50FM | 3.99 | LC50DM | 4.465 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.376 | NR-AR-LBD | 0.4 |
| NR-AhR | 0.855 | NR-Aromatase | 0.069 |
| NR-ER | 0.7 | NR-ER-LBD | 0.574 |
| NR-PPAR-gamma | 0.911 | SR-ARE | 0.977 |
| SR-ATAD5 | 0.864 | SR-HSE | 0.88 |
| SR-MMP | 0.186 | SR-p53 | 0.901 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.