Compound information
- Natural Products
- ZC164783
- Molecular Formula
- C9H10ClNO2
- Molecular Weight
- 199.04000624 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-(4-methoxyphenyl)acetamide
- InChI
- InChI=1S/C9H10ClNO2/c1-13-8-4-2-7(3-5-8)11-9(12)6-10/h2-5H,6H2,1H3,(H,11,12)
- InChI Key
- RLUUKMWWYRMCPY-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)CCl)cc1
- Source
- ZINC000000166524
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 | 1.551 |
| LogS | -2.376 | LogD | 1.668 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.132 | Pgp substrate | 0.003 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.945 | Caco-2 | -4.697 |
| MDCK | -4.521 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.997 | PPB | 80.879 |
| VD | 1.039 | Fu | 0.62 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.696 |
| CYP2A6 substrate | 0.805 | CYP2B6 substrate | 0.479 |
| CYP2C19 inhibitor | 0.722 | CYP2C19 substrate | 0.794 |
| CYP2C8 substrate | 0.788 | CYP2C9 inhibitor | 0.111 |
| CYP2C9 substrate | 0.922 | CYP2D6 inhibitor | 0.017 |
| CYP2D6 substrate | 0.738 | CYP2E1 substrate | 0.857 |
| CYP3A4 inhibitor | 0.059 | CYP3A4 substrate | 0.673 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.679 | CL | 13.764 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.013 | Hepatotoxicity | 0.987 |
| Mutagenicity | 0.83 | Rat Oral Acute Toxicity | 0.532 |
| FDAMDD | 0.1 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.691 | Eye Corrosion | 0.997 |
| Eye Irritation | 0.976 | Respiratory Toxicity | 0.957 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.891 | IGC50 | 3.263 |
| LC50FM | 3.938 | LC50DM | 5.054 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.423 | NR-AR-LBD | 0.487 |
| NR-AhR | 0.885 | NR-Aromatase | 0.078 |
| NR-ER | 0.751 | NR-ER-LBD | 0.616 |
| NR-PPAR-gamma | 0.912 | SR-ARE | 0.976 |
| SR-ATAD5 | 0.885 | SR-HSE | 0.858 |
| SR-MMP | 0.193 | SR-p53 | 0.922 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.