Compound information
- Natural Products
- ZC1080558
- Molecular Formula
- C11H14ClNO2
- Molecular Weight
- 227.071306368 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-(3-propoxyphenyl)acetamide
- InChI
- InChI=1S/C11H14ClNO2/c1-2-6-15-10-5-3-4-9(7-10)13-11(14)8-12/h3-5,7H,2,6,8H2,1H3,(H,13,14)
- InChI Key
- IOBHIFFYTISMDX-UHFFFAOYSA-N
- SMILES
- CCCOc1cccc(NC(=O)CCl)c1
- Source
- ZINC000013609035
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 38.33 Å2 | LogP | 2.728 |
| LogS | -3.319 | LogD | 2.509 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.625 | Pgp substrate | 0.001 |
| HIA | 0.96 | F20 % | 0.989 |
| F30 % | 0.921 | Caco-2 | -4.729 |
| MDCK | -4.629 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.994 | PPB | 83.665 |
| VD | 1.376 | Fu | 0.92 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.735 |
| CYP2A6 substrate | 0.774 | CYP2B6 substrate | 0.723 |
| CYP2C19 inhibitor | 0.985 | CYP2C19 substrate | 0.779 |
| CYP2C8 substrate | 0.692 | CYP2C9 inhibitor | 0.204 |
| CYP2C9 substrate | 0.36 | CYP2D6 inhibitor | 0.538 |
| CYP2D6 substrate | 0.682 | CYP2E1 substrate | 0.926 |
| CYP3A4 inhibitor | 0.261 | CYP3A4 substrate | 0.943 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.653 | CL | 13.305 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.099 | Hepatotoxicity | 0.991 |
| Mutagenicity | 0.804 | Rat Oral Acute Toxicity | 0.2 |
| FDAMDD | 0.208 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.053 | Eye Corrosion | 0.941 |
| Eye Irritation | 0.927 | Respiratory Toxicity | 0.843 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.115 | IGC50 | 3.086 |
| LC50FM | 4.226 | LC50DM | 4.629 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.451 | NR-AR-LBD | 0.39 |
| NR-AhR | 0.864 | NR-Aromatase | 0.067 |
| NR-ER | 0.737 | NR-ER-LBD | 0.59 |
| NR-PPAR-gamma | 0.917 | SR-ARE | 0.977 |
| SR-ATAD5 | 0.865 | SR-HSE | 0.903 |
| SR-MMP | 0.566 | SR-p53 | 0.897 |
Similar covalent drugs
No similar covalent drugs found for this compound.