Compound information
- Natural Products
- ZC265103
- Molecular Formula
- C10H10ClNO2
- Molecular Weight
- 211.04000624 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-phenacyl-acetamide
- InChI
- InChI=1S/C10H10ClNO2/c11-6-10(14)12-7-9(13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,14)
- InChI Key
- FQSDPNWLPHANMB-UHFFFAOYSA-N
- SMILES
- O=C(CCl)NCC(=O)c1ccccc1
- Source
- ZINC000020428697
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 | 46.17 Å2 | LogP | 0.949 |
| LogS | -2.056 | LogD | 1.037 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.024 | Pgp substrate | 0.008 |
| HIA | 0.962 | F20 % | 0.984 |
| F30 % | 0.742 | Caco-2 | -4.452 |
| MDCK | -4.556 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 70.939 |
| VD | 0.569 | Fu | 0.524 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.179 | CYP1A2 substrate | 0.528 |
| CYP2A6 substrate | 0.835 | CYP2B6 substrate | 0.595 |
| CYP2C19 inhibitor | 0.286 | CYP2C19 substrate | 0.673 |
| CYP2C8 substrate | 0.635 | CYP2C9 inhibitor | 0.06 |
| CYP2C9 substrate | 0.034 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.135 | CYP2E1 substrate | 0.206 |
| CYP3A4 inhibitor | 0.028 | CYP3A4 substrate | 0.54 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.837 | CL | 7.717 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.769 |
| Mutagenicity | 0.223 | Rat Oral Acute Toxicity | 0.259 |
| FDAMDD | 0.053 | Skin Sensitization | 0.989 |
| Carcinogenicity | 0.097 | Eye Corrosion | 0.272 |
| Eye Irritation | 0.95 | Respiratory Toxicity | 0.949 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.0 | IGC50 | 3.837 |
| LC50FM | 3.915 | LC50DM | 5.075 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.217 | NR-AR-LBD | 0.56 |
| NR-AhR | 0.082 | NR-Aromatase | 0.061 |
| NR-ER | 0.409 | NR-ER-LBD | 0.559 |
| NR-PPAR-gamma | 0.831 | SR-ARE | 0.975 |
| SR-ATAD5 | 0.859 | SR-HSE | 0.849 |
| SR-MMP | 0.019 | SR-p53 | 0.863 |
Similar covalent drugs
No similar covalent drugs found for this compound.