Compound information
- Natural Products
- ZC164612
- Molecular Formula
- C9H10ClNO2
- Molecular Weight
- 199.04000624 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-(3-methoxyphenyl)acetamide
- InChI
- InChI=1S/C9H10ClNO2/c1-13-8-4-2-3-7(5-8)11-9(12)6-10/h2-5H,6H2,1H3,(H,11,12)
- InChI Key
- JJNAIBJFYFWTIA-UHFFFAOYSA-N
- SMILES
- COc1cccc(NC(=O)CCl)c1
- Source
- ZINC000000122314
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 38.33 Å2 | LogP | 1.669 |
| LogS | -2.331 | LogD | 1.811 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.162 | Pgp substrate | 0.001 |
| HIA | 0.96 | F20 % | 0.991 |
| F30 % | 0.958 | Caco-2 | -4.752 |
| MDCK | -4.516 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 86.401 |
| VD | 0.939 | Fu | 0.633 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.79 |
| CYP2A6 substrate | 0.737 | CYP2B6 substrate | 0.734 |
| CYP2C19 inhibitor | 0.963 | CYP2C19 substrate | 0.822 |
| CYP2C8 substrate | 0.755 | CYP2C9 inhibitor | 0.173 |
| CYP2C9 substrate | 0.277 | CYP2D6 inhibitor | 0.874 |
| CYP2D6 substrate | 0.822 | CYP2E1 substrate | 0.973 |
| CYP3A4 inhibitor | 0.65 | CYP3A4 substrate | 0.563 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.797 | CL | 13.079 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.009 | Hepatotoxicity | 0.992 |
| Mutagenicity | 0.682 | Rat Oral Acute Toxicity | 0.374 |
| FDAMDD | 0.188 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.188 | Eye Corrosion | 0.997 |
| Eye Irritation | 0.978 | Respiratory Toxicity | 0.928 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.888 | IGC50 | 2.975 |
| LC50FM | 3.864 | LC50DM | 4.534 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.338 | NR-AR-LBD | 0.425 |
| NR-AhR | 0.816 | NR-Aromatase | 0.073 |
| NR-ER | 0.603 | NR-ER-LBD | 0.55 |
| NR-PPAR-gamma | 0.891 | SR-ARE | 0.976 |
| SR-ATAD5 | 0.864 | SR-HSE | 0.829 |
| SR-MMP | 0.059 | SR-p53 | 0.9 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.